3-[2-[[3-(carboxymethyl)-5-chloro-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-chloro-1,3-benzothiazol-3-yl]propane-1-sulfonate;3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;3-[2-[2-[(3-methyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate

C83H79Cl2N6O10S6+ — CID 90950551

IUPAC3-[2-[[3-(carboxymethyl)-5-chloro-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-chloro-1,3-benzothiazol-3-yl]propane-1-sulfonate;3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;3-[2-[2-[(3-methyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate
SMILESCCC(=Cc1oc2ccc(-c3ccccc3)cc2[n+]1C)C=C1Oc2ccc(-c3ccccc3)cc2N1CCCS(=O)(=O)[O-].CCN1C(=CC2=CC(=Cc3sc4ccccc4[n+]3CC)CC(C)(C)C2)Sc2ccccc21.O=C(O)C[n+]1c(C=C2Sc3ccc(Cl)cc3N2CCCS(=O)(=O)[O-])sc2ccc(Cl)cc21
InChIInChI=1S/C35H32N2O5S.C28H31N2S2.C20H16Cl2N2O5S3/c1-3-25(21-34-36(2)30-23-28(15-17-32(30)41-34)26-11-6-4-7-12-26)22-35-37(19-10-20-43(38,39)40)31-24-29(16-18-33(31)42-35)27-13-8-5-9-14-27;1-5-29-22-11-7-9-13-24(22)31-26(29)16-20-15-21(19-28(3,4)18-20)17-27-30(6-2)23-12-8-10-14-25(23)32-27;21-12-2-4-16-14(8-12)23(6-1-7-32(27,28)29)18(30-16)10-19-24(11-20(25)26)15-9-13(22)3-5-17(15)31-19/h4-9,11-18,21-24H,3,10,19-20H2,1-2H3;7-17H,5-6,18-19H2,1-4H3;2-5,8-10H,1,6-7,11H2,(H-,25,26,27,28,29)/q;+1;
InChIKeySPQOWNMWALXTRA-UHFFFAOYSA-N
MW1583.88 g/mol
LogP19.30
Rot. Bonds20

About 3-[2-[[3-(carboxymethyl)-5-chloro-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-chloro-1,3-benzothiazol-3-yl]propane-1-sulfonate;3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;3-[2-[2-[(3-methyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate

3-[2-[[3-(carboxymethyl)-5-chloro-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-chloro-1,3-benzothiazol-3-yl]propane-1-sulfonate;3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;3-[2-[2-[(3-methyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate (PubChem CID 90950551) has the molecular formula C83H79Cl2N6O10S6+ and a molecular weight of 1583.88 g/mol. Its IUPAC name is 3-[2-[[3-(carboxymethyl)-5-chloro-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-chloro-1,3-benzothiazol-3-yl]propane-1-sulfonate;3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;3-[2-[2-[(3-methyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[2-[[3-(carboxymethyl)-5-chloro-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-chloro-1,3-benzothiazol-3-yl]propane-1-sulfonate;3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;3-[2-[2-[(3-methyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate
PubChem CID90950551
Molecular FormulaC83H79Cl2N6O10S6+
Molecular Weight1583.88 g/mol
Exact Mass1581.36
IUPAC Name3-[2-[[3-(carboxymethyl)-5-chloro-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-chloro-1,3-benzothiazol-3-yl]propane-1-sulfonate;3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;3-[2-[2-[(3-methyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate
SMILESCCC(=Cc1oc2ccc(-c3ccccc3)cc2[n+]1C)C=C1Oc2ccc(-c3ccccc3)cc2N1CCCS(=O)(=O)[O-].CCN1C(=CC2=CC(=Cc3sc4ccccc4[n+]3CC)CC(C)(C)C2)Sc2ccccc21.O=C(O)C[n+]1c(C=C2Sc3ccc(Cl)cc3N2CCCS(=O)(=O)[O-])sc2ccc(Cl)cc21
InChIInChI=1S/C35H32N2O5S.C28H31N2S2.C20H16Cl2N2O5S3/c1-3-25(21-34-36(2)30-23-28(15-17-32(30)41-34)26-11-6-4-7-12-26)22-35-37(19-10-20-43(38,39)40)31-24-29(16-18-33(31)42-35)27-13-8-5-9-14-27;1-5-29-22-11-7-9-13-24(22)31-26(29)16-20-15-21(19-28(3,4)18-20)17-27-30(6-2)23-12-8-10-14-25(23)32-27;21-12-2-4-16-14(8-12)23(6-1-7-32(27,28)29)18(30-16)10-19-24(11-20(25)26)15-9-13(22)3-5-17(15)31-19/h4-9,11-18,21-24H,3,10,19-20H2,1-2H3;7-17H,5-6,18-19H2,1-4H3;2-5,8-10H,1,6-7,11H2,(H-,25,26,27,28,29)/q;+1;
InChIKeySPQOWNMWALXTRA-UHFFFAOYSA-N
XLogP19.30
TPSA195.43 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001583.88
LogP ≤ 519.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[3-(carboxymethyl)-5-chloro-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-chloro-1,3-benzothiazol-3-yl]propane-1-sulfonate;3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;3-[2-[2-[(3-methyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate?
The IUPAC name of 3-[2-[[3-(carboxymethyl)-5-chloro-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-chloro-1,3-benzothiazol-3-yl]propane-1-sulfonate;3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;3-[2-[2-[(3-methyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate (CID 90950551) is 3-[2-[[3-(carboxymethyl)-5-chloro-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-chloro-1,3-benzothiazol-3-yl]propane-1-sulfonate;3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;3-[2-[2-[(3-methyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate.
What is the SMILES notation for 3-[2-[[3-(carboxymethyl)-5-chloro-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-chloro-1,3-benzothiazol-3-yl]propane-1-sulfonate;3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;3-[2-[2-[(3-methyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate?
The canonical SMILES for 3-[2-[[3-(carboxymethyl)-5-chloro-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-chloro-1,3-benzothiazol-3-yl]propane-1-sulfonate;3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;3-[2-[2-[(3-methyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate is CCC(=Cc1oc2ccc(-c3ccccc3)cc2[n+]1C)C=C1Oc2ccc(-c3ccccc3)cc2N1CCCS(=O)(=O)[O-].CCN1C(=CC2=CC(=Cc3sc4ccccc4[n+]3CC)CC(C)(C)C2)Sc2ccccc21.O=C(O)C[n+]1c(C=C2Sc3ccc(Cl)cc3N2CCCS(=O)(=O)[O-])sc2ccc(Cl)cc21.
What is the InChIKey of 3-[2-[[3-(carboxymethyl)-5-chloro-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-chloro-1,3-benzothiazol-3-yl]propane-1-sulfonate;3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;3-[2-[2-[(3-methyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate?
The InChIKey is SPQOWNMWALXTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N2O5S.C28H31N2S2.C20H16Cl2N2O5S3/c1-3-25(21-34-36(2)30-23-28(15-17-32(30)41-34)26-11-6-4-7-12-26)22-35-37(19-10-20-43(38,39)40)31-24-29(16-18-33(31)42-35)27-13-8-5-9-14-27;1-5-29-22-11-7-9-13-24(22)31-26(29)16-20-15-21(19-28(3,4)18-20)17-27-30(6-2)23-12-8-10-14-25(23)32-27;21-12-2-4-16-14(8-12)23(6-1-7-32(27,28)29)18(30-16)10-19-24(11-20(25)26)15-9-13(22)3-5-17(15)31-19/h4-9,11-18,21-24H,3,10,19-20H2,1-2H3;7-17H,5-6,18-19H2,1-4H3;2-5,8-10H,1,6-7,11H2,(H-,25,26,27,28,29)/q;+1;.
What are the key properties of 3-[2-[[3-(carboxymethyl)-5-chloro-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-chloro-1,3-benzothiazol-3-yl]propane-1-sulfonate;3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;3-[2-[2-[(3-methyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate?
3-[2-[[3-(carboxymethyl)-5-chloro-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-chloro-1,3-benzothiazol-3-yl]propane-1-sulfonate;3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;3-[2-[2-[(3-methyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate has a molecular weight of 1583.88 g/mol, XLogP of 19.30, 20 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[3-(carboxymethyl)-5-chloro-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-chloro-1,3-benzothiazol-3-yl]propane-1-sulfonate;3-ethyl-2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole;3-[2-[2-[(3-methyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate is sourced from PubChem (CID 90950551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).