3-[(2E)-5-chloro-2-[[4,6-dichloro-3-(3-sulfopropyl)furo[3,4-d][1,3]thiazol-3-ium-2-yl]methylidene]-6-methyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid

C20H20Cl3N2O8S3+ — CID 23528504

IUPAC3-[(2E)-5-chloro-2-[[4,6-dichloro-3-(3-sulfopropyl)furo[3,4-d][1,3]thiazol-3-ium-2-yl]methylidene]-6-methyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid
SMILESCc1cc2c(cc1Cl)N(CCCS(=O)(=O)O)/C(=C\c1sc3c(Cl)oc(Cl)c3[n+]1CCCS(=O)(=O)O)O2
InChIInChI=1S/C20H19Cl3N2O8S3/c1-11-8-14-13(9-12(11)21)24(4-2-6-35(26,27)28)15(32-14)10-16-25(5-3-7-36(29,30)31)17-18(34-16)20(23)33-19(17)22/h8-10H,2-7H2,1H3,(H-,26,27,28,29,30,31)/p+1
InChIKeyAKLLTEQLNNIJMC-UHFFFAOYSA-O
MW618.95 g/mol
LogP4.80
Rot. Bonds9

About 3-[(2E)-5-chloro-2-[[4,6-dichloro-3-(3-sulfopropyl)furo[3,4-d][1,3]thiazol-3-ium-2-yl]methylidene]-6-methyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid

3-[(2E)-5-chloro-2-[[4,6-dichloro-3-(3-sulfopropyl)furo[3,4-d][1,3]thiazol-3-ium-2-yl]methylidene]-6-methyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid (PubChem CID 23528504) has the molecular formula C20H20Cl3N2O8S3+ and a molecular weight of 618.95 g/mol. Its IUPAC name is 3-[(2E)-5-chloro-2-[[4,6-dichloro-3-(3-sulfopropyl)furo[3,4-d][1,3]thiazol-3-ium-2-yl]methylidene]-6-methyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[(2E)-5-chloro-2-[[4,6-dichloro-3-(3-sulfopropyl)furo[3,4-d][1,3]thiazol-3-ium-2-yl]methylidene]-6-methyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid
PubChem CID23528504
Molecular FormulaC20H20Cl3N2O8S3+
Molecular Weight618.95 g/mol
Exact Mass616.94
IUPAC Name3-[(2E)-5-chloro-2-[[4,6-dichloro-3-(3-sulfopropyl)furo[3,4-d][1,3]thiazol-3-ium-2-yl]methylidene]-6-methyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid
SMILESCc1cc2c(cc1Cl)N(CCCS(=O)(=O)O)/C(=C\c1sc3c(Cl)oc(Cl)c3[n+]1CCCS(=O)(=O)O)O2
InChIInChI=1S/C20H19Cl3N2O8S3/c1-11-8-14-13(9-12(11)21)24(4-2-6-35(26,27)28)15(32-14)10-16-25(5-3-7-36(29,30)31)17-18(34-16)20(23)33-19(17)22/h8-10H,2-7H2,1H3,(H-,26,27,28,29,30,31)/p+1
InChIKeyAKLLTEQLNNIJMC-UHFFFAOYSA-O
XLogP4.80
TPSA138.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.95
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[(2E)-5-chloro-2-[[4,6-dichloro-3-(3-sulfopropyl)furo[3,4-d][1,3]thiazol-3-ium-2-yl]methylidene]-6-methyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[(2E)-5-chloro-2-[[4,6-dichloro-3-(3-sulfopropyl)furo[3,4-d][1,3]thiazol-3-ium-2-yl]methylidene]-6-methyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid (CID 23528504) is 3-[(2E)-5-chloro-2-[[4,6-dichloro-3-(3-sulfopropyl)furo[3,4-d][1,3]thiazol-3-ium-2-yl]methylidene]-6-methyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[(2E)-5-chloro-2-[[4,6-dichloro-3-(3-sulfopropyl)furo[3,4-d][1,3]thiazol-3-ium-2-yl]methylidene]-6-methyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[(2E)-5-chloro-2-[[4,6-dichloro-3-(3-sulfopropyl)furo[3,4-d][1,3]thiazol-3-ium-2-yl]methylidene]-6-methyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid is Cc1cc2c(cc1Cl)N(CCCS(=O)(=O)O)/C(=C\c1sc3c(Cl)oc(Cl)c3[n+]1CCCS(=O)(=O)O)O2.
What is the InChIKey of 3-[(2E)-5-chloro-2-[[4,6-dichloro-3-(3-sulfopropyl)furo[3,4-d][1,3]thiazol-3-ium-2-yl]methylidene]-6-methyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid?
The InChIKey is AKLLTEQLNNIJMC-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H19Cl3N2O8S3/c1-11-8-14-13(9-12(11)21)24(4-2-6-35(26,27)28)15(32-14)10-16-25(5-3-7-36(29,30)31)17-18(34-16)20(23)33-19(17)22/h8-10H,2-7H2,1H3,(H-,26,27,28,29,30,31)/p+1.
What are the key properties of 3-[(2E)-5-chloro-2-[[4,6-dichloro-3-(3-sulfopropyl)furo[3,4-d][1,3]thiazol-3-ium-2-yl]methylidene]-6-methyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid?
3-[(2E)-5-chloro-2-[[4,6-dichloro-3-(3-sulfopropyl)furo[3,4-d][1,3]thiazol-3-ium-2-yl]methylidene]-6-methyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid has a molecular weight of 618.95 g/mol, XLogP of 4.80, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-5-chloro-2-[[4,6-dichloro-3-(3-sulfopropyl)furo[3,4-d][1,3]thiazol-3-ium-2-yl]methylidene]-6-methyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 23528504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).