3-[2-[(3-butyl-5-chloro-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate;3-[2-[(3-butyl-5-chloro-1,3-benzothiazol-2-ylidene)methyl]-5-chloro-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate

C50H49Cl3N4O7S5 — CID 91417889

IUPAC3-[2-[(3-butyl-5-chloro-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate;3-[2-[(3-butyl-5-chloro-1,3-benzothiazol-2-ylidene)methyl]-5-chloro-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
SMILESCCCCN1C(=Cc2sc3ccc(Cl)cc3[n+]2CCCS(=O)(=O)[O-])Sc2ccc(Cl)cc21.CCCC[n+]1c(C=C2Oc3ccc(-c4ccccc4)cc3N2CCCS(=O)(=O)[O-])sc2ccc(Cl)cc21
InChIInChI=1S/C28H27ClN2O4S2.C22H22Cl2N2O3S3/c1-2-3-14-31-24-18-22(29)11-13-26(24)36-28(31)19-27-30(15-7-16-37(32,33)34)23-17-21(10-12-25(23)35-27)20-8-5-4-6-9-20;1-2-3-9-25-17-12-15(23)5-7-19(17)30-21(25)14-22-26(10-4-11-32(27,28)29)18-13-16(24)6-8-20(18)31-22/h4-6,8-13,17-19H,2-3,7,14-16H2,1H3;5-8,12-14H,2-4,9-11H2,1H3
InChIKeyLBOORPQMPPZVRH-UHFFFAOYSA-N
MW1084.66 g/mol
LogP12.58
Rot. Bonds17

About 3-[2-[(3-butyl-5-chloro-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate;3-[2-[(3-butyl-5-chloro-1,3-benzothiazol-2-ylidene)methyl]-5-chloro-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate

3-[2-[(3-butyl-5-chloro-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate;3-[2-[(3-butyl-5-chloro-1,3-benzothiazol-2-ylidene)methyl]-5-chloro-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate (PubChem CID 91417889) has the molecular formula C50H49Cl3N4O7S5 and a molecular weight of 1084.66 g/mol. Its IUPAC name is 3-[2-[(3-butyl-5-chloro-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate;3-[2-[(3-butyl-5-chloro-1,3-benzothiazol-2-ylidene)methyl]-5-chloro-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[2-[(3-butyl-5-chloro-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate;3-[2-[(3-butyl-5-chloro-1,3-benzothiazol-2-ylidene)methyl]-5-chloro-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
PubChem CID91417889
Molecular FormulaC50H49Cl3N4O7S5
Molecular Weight1084.66 g/mol
Exact Mass1082.13
IUPAC Name3-[2-[(3-butyl-5-chloro-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate;3-[2-[(3-butyl-5-chloro-1,3-benzothiazol-2-ylidene)methyl]-5-chloro-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
SMILESCCCCN1C(=Cc2sc3ccc(Cl)cc3[n+]2CCCS(=O)(=O)[O-])Sc2ccc(Cl)cc21.CCCC[n+]1c(C=C2Oc3ccc(-c4ccccc4)cc3N2CCCS(=O)(=O)[O-])sc2ccc(Cl)cc21
InChIInChI=1S/C28H27ClN2O4S2.C22H22Cl2N2O3S3/c1-2-3-14-31-24-18-22(29)11-13-26(24)36-28(31)19-27-30(15-7-16-37(32,33)34)23-17-21(10-12-25(23)35-27)20-8-5-4-6-9-20;1-2-3-9-25-17-12-15(23)5-7-19(17)30-21(25)14-22-26(10-4-11-32(27,28)29)18-13-16(24)6-8-20(18)31-22/h4-6,8-13,17-19H,2-3,7,14-16H2,1H3;5-8,12-14H,2-4,9-11H2,1H3
InChIKeyLBOORPQMPPZVRH-UHFFFAOYSA-N
XLogP12.58
TPSA137.87 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001084.66
LogP ≤ 512.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'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-butyl-5-chloro-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate;3-[2-[(3-butyl-5-chloro-1,3-benzothiazol-2-ylidene)methyl]-5-chloro-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate?
The IUPAC name of 3-[2-[(3-butyl-5-chloro-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate;3-[2-[(3-butyl-5-chloro-1,3-benzothiazol-2-ylidene)methyl]-5-chloro-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate (CID 91417889) is 3-[2-[(3-butyl-5-chloro-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate;3-[2-[(3-butyl-5-chloro-1,3-benzothiazol-2-ylidene)methyl]-5-chloro-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate.
What is the SMILES notation for 3-[2-[(3-butyl-5-chloro-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate;3-[2-[(3-butyl-5-chloro-1,3-benzothiazol-2-ylidene)methyl]-5-chloro-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate?
The canonical SMILES for 3-[2-[(3-butyl-5-chloro-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate;3-[2-[(3-butyl-5-chloro-1,3-benzothiazol-2-ylidene)methyl]-5-chloro-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate is CCCCN1C(=Cc2sc3ccc(Cl)cc3[n+]2CCCS(=O)(=O)[O-])Sc2ccc(Cl)cc21.CCCC[n+]1c(C=C2Oc3ccc(-c4ccccc4)cc3N2CCCS(=O)(=O)[O-])sc2ccc(Cl)cc21.
What is the InChIKey of 3-[2-[(3-butyl-5-chloro-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate;3-[2-[(3-butyl-5-chloro-1,3-benzothiazol-2-ylidene)methyl]-5-chloro-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate?
The InChIKey is LBOORPQMPPZVRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN2O4S2.C22H22Cl2N2O3S3/c1-2-3-14-31-24-18-22(29)11-13-26(24)36-28(31)19-27-30(15-7-16-37(32,33)34)23-17-21(10-12-25(23)35-27)20-8-5-4-6-9-20;1-2-3-9-25-17-12-15(23)5-7-19(17)30-21(25)14-22-26(10-4-11-32(27,28)29)18-13-16(24)6-8-20(18)31-22/h4-6,8-13,17-19H,2-3,7,14-16H2,1H3;5-8,12-14H,2-4,9-11H2,1H3.
What are the key properties of 3-[2-[(3-butyl-5-chloro-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate;3-[2-[(3-butyl-5-chloro-1,3-benzothiazol-2-ylidene)methyl]-5-chloro-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate?
3-[2-[(3-butyl-5-chloro-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate;3-[2-[(3-butyl-5-chloro-1,3-benzothiazol-2-ylidene)methyl]-5-chloro-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate has a molecular weight of 1084.66 g/mol, XLogP of 12.58, 17 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3-butyl-5-chloro-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate;3-[2-[(3-butyl-5-chloro-1,3-benzothiazol-2-ylidene)methyl]-5-chloro-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate is sourced from PubChem (CID 91417889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).