2-chloro-N-[3-[(2Z)-5-hydroxysulfanyl-2-[(2E,4E)-5-[3-(3-hydroxysulfanylpropyl)-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propyl]acetamide

C30H35ClN3O3S3+ — CID 143637695

About 2-chloro-N-[3-[(2Z)-5-hydroxysulfanyl-2-[(2E,4E)-5-[3-(3-hydroxysulfanylpropyl)-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propyl]acetamide

2-chloro-N-[3-[(2Z)-5-hydroxysulfanyl-2-[(2E,4E)-5-[3-(3-hydroxysulfanylpropyl)-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propyl]acetamide (PubChem CID 143637695) has the molecular formula C30H35ClN3O3S3+ and a molecular weight of 617.28 g/mol. Its IUPAC name is 2-chloro-N-[3-[(2Z)-5-hydroxysulfanyl-2-[(2E,4E)-5-[3-(3-hydroxysulfanylpropyl)-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propyl]acetamide.

Molecular Properties

• Compound Name: 2-chloro-N-[3-[(2Z)-5-hydroxysulfanyl-2-[(2E,4E)-5-[3-(3-hydroxysulfanylpropyl)-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propyl]acetamide
• PubChem CID: 143637695
• Molecular Formula: C30H35ClN3O3S3+
• Molecular Weight: 617.28 g/mol
• Exact Mass: 616.15
• IUPAC Name: 2-chloro-N-[3-[(2Z)-5-hydroxysulfanyl-2-[(2E,4E)-5-[3-(3-hydroxysulfanylpropyl)-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propyl]acetamide
• SMILES: CC1(C)/C(=C/C=C/C=C/c2sc3ccccc3[n+]2CCCSO)N(CCCNC(=O)CCl)c2ccc(SO)cc21
• InChI: InChI=1S/C30H34ClN3O3S3/c1-30(2)23-20-22(40-37)14-15-24(23)33(17-8-16-32-28(35)21-31)27(30)12-4-3-5-13-29-34(18-9-19-38-36)25-10-6-7-11-26(25)39-29/h3-7,10-15,20H,8-9,16-19,21H2,1-2H3,(H2-,32,35,36,37)/p+1
• InChIKey: NYIPKMHPGZHDMC-UHFFFAOYSA-O
• XLogP: 7.35
• TPSA: 76.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.28
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[(2Z)-5-hydroxysulfanyl-2-[(2E,4E)-5-[3-(3-hydroxysulfanylpropyl)-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propyl]acetamide?

The IUPAC name of 2-chloro-N-[3-[(2Z)-5-hydroxysulfanyl-2-[(2E,4E)-5-[3-(3-hydroxysulfanylpropyl)-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propyl]acetamide (CID 143637695) is 2-chloro-N-[3-[(2Z)-5-hydroxysulfanyl-2-[(2E,4E)-5-[3-(3-hydroxysulfanylpropyl)-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propyl]acetamide.

What is the SMILES notation for 2-chloro-N-[3-[(2Z)-5-hydroxysulfanyl-2-[(2E,4E)-5-[3-(3-hydroxysulfanylpropyl)-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propyl]acetamide?

The canonical SMILES for 2-chloro-N-[3-[(2Z)-5-hydroxysulfanyl-2-[(2E,4E)-5-[3-(3-hydroxysulfanylpropyl)-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propyl]acetamide is CC1(C)/C(=C/C=C/C=C/c2sc3ccccc3[n+]2CCCSO)N(CCCNC(=O)CCl)c2ccc(SO)cc21.

What is the InChIKey of 2-chloro-N-[3-[(2Z)-5-hydroxysulfanyl-2-[(2E,4E)-5-[3-(3-hydroxysulfanylpropyl)-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propyl]acetamide?

The InChIKey is NYIPKMHPGZHDMC-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H34ClN3O3S3/c1-30(2)23-20-22(40-37)14-15-24(23)33(17-8-16-32-28(35)21-31)27(30)12-4-3-5-13-29-34(18-9-19-38-36)25-10-6-7-11-26(25)39-29/h3-7,10-15,20H,8-9,16-19,21H2,1-2H3,(H2-,32,35,36,37)/p+1.

What are the key properties of 2-chloro-N-[3-[(2Z)-5-hydroxysulfanyl-2-[(2E,4E)-5-[3-(3-hydroxysulfanylpropyl)-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propyl]acetamide?

2-chloro-N-[3-[(2Z)-5-hydroxysulfanyl-2-[(2E,4E)-5-[3-(3-hydroxysulfanylpropyl)-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propyl]acetamide has a molecular weight of 617.28 g/mol, XLogP of 7.35, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[3-[(2Z)-5-hydroxysulfanyl-2-[(2E,4E)-5-[3-(3-hydroxysulfanylpropyl)-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propyl]acetamide is sourced from PubChem (CID 143637695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).