3-[5-chloro-2-[[5-chloro-3-[4-[2-(N-[1-[2-(4-chlorophenyl)sulfonylethoxy]-1-oxopropan-2-yl]-4-formylanilino)prop-2-enoylamino]butyl]-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid

C43H42Cl3N4O9S4+ — CID 91612051

About 3-[5-chloro-2-[[5-chloro-3-[4-[2-(N-[1-[2-(4-chlorophenyl)sulfonylethoxy]-1-oxopropan-2-yl]-4-formylanilino)prop-2-enoylamino]butyl]-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid

3-[5-chloro-2-[[5-chloro-3-[4-[2-(N-[1-[2-(4-chlorophenyl)sulfonylethoxy]-1-oxopropan-2-yl]-4-formylanilino)prop-2-enoylamino]butyl]-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid (PubChem CID 91612051) has the molecular formula C43H42Cl3N4O9S4+ and a molecular weight of 993.45 g/mol. Its IUPAC name is 3-[5-chloro-2-[[5-chloro-3-[4-[2-(N-[1-[2-(4-chlorophenyl)sulfonylethoxy]-1-oxopropan-2-yl]-4-formylanilino)prop-2-enoylamino]butyl]-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[5-chloro-2-[[5-chloro-3-[4-[2-(N-[1-[2-(4-chlorophenyl)sulfonylethoxy]-1-oxopropan-2-yl]-4-formylanilino)prop-2-enoylamino]butyl]-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid
• PubChem CID: 91612051
• Molecular Formula: C43H42Cl3N4O9S4+
• Molecular Weight: 993.45 g/mol
• Exact Mass: 991.09
• IUPAC Name: 3-[5-chloro-2-[[5-chloro-3-[4-[2-(N-[1-[2-(4-chlorophenyl)sulfonylethoxy]-1-oxopropan-2-yl]-4-formylanilino)prop-2-enoylamino]butyl]-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid
• SMILES: C=C(C(=O)NCCCCN1C(=Cc2sc3ccc(Cl)cc3[n+]2CCCS(=O)(=O)O)Sc2ccc(Cl)cc21)N(c1ccc(C=O)cc1)C(C)C(=O)OCCS(=O)(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C43H41Cl3N4O9S4/c1-28(50(34-12-6-30(27-51)7-13-34)29(2)43(53)59-21-23-62(54,55)35-14-8-31(44)9-15-35)42(52)47-18-3-4-19-48-36-24-32(45)10-16-38(36)60-40(48)26-41-49(20-5-22-63(56,57)58)37-25-33(46)11-17-39(37)61-41/h6-17,24-27,29H,1,3-5,18-23H2,2H3,(H-,47,52,56,57,58)/p+1
• InChIKey: NJXQXBHRGHCNJK-UHFFFAOYSA-O
• XLogP: 8.47
• TPSA: 171.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	993.45
LogP ≤ 5	8.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-[[5-chloro-3-[4-[2-(N-[1-[2-(4-chlorophenyl)sulfonylethoxy]-1-oxopropan-2-yl]-4-formylanilino)prop-2-enoylamino]butyl]-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[5-chloro-2-[[5-chloro-3-[4-[2-(N-[1-[2-(4-chlorophenyl)sulfonylethoxy]-1-oxopropan-2-yl]-4-formylanilino)prop-2-enoylamino]butyl]-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid (CID 91612051) is 3-[5-chloro-2-[[5-chloro-3-[4-[2-(N-[1-[2-(4-chlorophenyl)sulfonylethoxy]-1-oxopropan-2-yl]-4-formylanilino)prop-2-enoylamino]butyl]-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[5-chloro-2-[[5-chloro-3-[4-[2-(N-[1-[2-(4-chlorophenyl)sulfonylethoxy]-1-oxopropan-2-yl]-4-formylanilino)prop-2-enoylamino]butyl]-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[5-chloro-2-[[5-chloro-3-[4-[2-(N-[1-[2-(4-chlorophenyl)sulfonylethoxy]-1-oxopropan-2-yl]-4-formylanilino)prop-2-enoylamino]butyl]-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid is C=C(C(=O)NCCCCN1C(=Cc2sc3ccc(Cl)cc3[n+]2CCCS(=O)(=O)O)Sc2ccc(Cl)cc21)N(c1ccc(C=O)cc1)C(C)C(=O)OCCS(=O)(=O)c1ccc(Cl)cc1.

What is the InChIKey of 3-[5-chloro-2-[[5-chloro-3-[4-[2-(N-[1-[2-(4-chlorophenyl)sulfonylethoxy]-1-oxopropan-2-yl]-4-formylanilino)prop-2-enoylamino]butyl]-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid?

The InChIKey is NJXQXBHRGHCNJK-UHFFFAOYSA-O. The full InChI is InChI=1S/C43H41Cl3N4O9S4/c1-28(50(34-12-6-30(27-51)7-13-34)29(2)43(53)59-21-23-62(54,55)35-14-8-31(44)9-15-35)42(52)47-18-3-4-19-48-36-24-32(45)10-16-38(36)60-40(48)26-41-49(20-5-22-63(56,57)58)37-25-33(46)11-17-39(37)61-41/h6-17,24-27,29H,1,3-5,18-23H2,2H3,(H-,47,52,56,57,58)/p+1.

What are the key properties of 3-[5-chloro-2-[[5-chloro-3-[4-[2-(N-[1-[2-(4-chlorophenyl)sulfonylethoxy]-1-oxopropan-2-yl]-4-formylanilino)prop-2-enoylamino]butyl]-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid?

3-[5-chloro-2-[[5-chloro-3-[4-[2-(N-[1-[2-(4-chlorophenyl)sulfonylethoxy]-1-oxopropan-2-yl]-4-formylanilino)prop-2-enoylamino]butyl]-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid has a molecular weight of 993.45 g/mol, XLogP of 8.47, 20 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-chloro-2-[[5-chloro-3-[4-[2-(N-[1-[2-(4-chlorophenyl)sulfonylethoxy]-1-oxopropan-2-yl]-4-formylanilino)prop-2-enoylamino]butyl]-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 91612051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).