3-[2-[(E)-2-[4-(4-methylsulfanylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]-6,7-dihydro-1,3-benzothiazol-3-ium-3-yl]propanoic acid bromide

C30H31BrN2O2S2 — CID 71724674

About 3-[2-[(E)-2-[4-(4-methylsulfanylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]-6,7-dihydro-1,3-benzothiazol-3-ium-3-yl]propanoic acid bromide

3-[2-[(E)-2-[4-(4-methylsulfanylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]-6,7-dihydro-1,3-benzothiazol-3-ium-3-yl]propanoic acid bromide (PubChem CID 71724674) has the molecular formula C30H31BrN2O2S2 and a molecular weight of 595.63 g/mol. Its IUPAC name is 3-[2-[(E)-2-[4-(4-methylsulfanylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]-6,7-dihydro-1,3-benzothiazol-3-ium-3-yl]propanoic acid bromide.

Molecular Properties

• Compound Name: 3-[2-[(E)-2-[4-(4-methylsulfanylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]-6,7-dihydro-1,3-benzothiazol-3-ium-3-yl]propanoic acid bromide
• PubChem CID: 71724674
• Molecular Formula: C30H31BrN2O2S2
• Molecular Weight: 595.63 g/mol
• Exact Mass: 594.10
• IUPAC Name: 3-[2-[(E)-2-[4-(4-methylsulfanylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]-6,7-dihydro-1,3-benzothiazol-3-ium-3-yl]propanoic acid bromide
• SMILES: CSc1ccc(N2c3ccc(/C=C/c4sc5c([n+]4CCC(=O)O)C=CCC5)cc3C3CCCC32)cc1.[Br-]
• InChI: InChI=1S/C30H30N2O2S2.BrH/c1-35-22-13-11-21(12-14-22)32-25-7-4-5-23(25)24-19-20(9-15-26(24)32)10-16-29-31(18-17-30(33)34)27-6-2-3-8-28(27)36-29;/h2,6,9-16,19,23,25H,3-5,7-8,17-18H2,1H3;1H
• InChIKey: FAQGHIVSBQHGRA-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 44.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.63
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(E)-2-[4-(4-methylsulfanylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]-6,7-dihydro-1,3-benzothiazol-3-ium-3-yl]propanoic acid bromide?

The IUPAC name of 3-[2-[(E)-2-[4-(4-methylsulfanylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]-6,7-dihydro-1,3-benzothiazol-3-ium-3-yl]propanoic acid bromide (CID 71724674) is 3-[2-[(E)-2-[4-(4-methylsulfanylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]-6,7-dihydro-1,3-benzothiazol-3-ium-3-yl]propanoic acid bromide.

What is the SMILES notation for 3-[2-[(E)-2-[4-(4-methylsulfanylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]-6,7-dihydro-1,3-benzothiazol-3-ium-3-yl]propanoic acid bromide?

The canonical SMILES for 3-[2-[(E)-2-[4-(4-methylsulfanylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]-6,7-dihydro-1,3-benzothiazol-3-ium-3-yl]propanoic acid bromide is CSc1ccc(N2c3ccc(/C=C/c4sc5c([n+]4CCC(=O)O)C=CCC5)cc3C3CCCC32)cc1.[Br-].

What is the InChIKey of 3-[2-[(E)-2-[4-(4-methylsulfanylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]-6,7-dihydro-1,3-benzothiazol-3-ium-3-yl]propanoic acid bromide?

The InChIKey is FAQGHIVSBQHGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O2S2.BrH/c1-35-22-13-11-21(12-14-22)32-25-7-4-5-23(25)24-19-20(9-15-26(24)32)10-16-29-31(18-17-30(33)34)27-6-2-3-8-28(27)36-29;/h2,6,9-16,19,23,25H,3-5,7-8,17-18H2,1H3;1H.

What are the key properties of 3-[2-[(E)-2-[4-(4-methylsulfanylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]-6,7-dihydro-1,3-benzothiazol-3-ium-3-yl]propanoic acid bromide?

3-[2-[(E)-2-[4-(4-methylsulfanylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]-6,7-dihydro-1,3-benzothiazol-3-ium-3-yl]propanoic acid bromide has a molecular weight of 595.63 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(E)-2-[4-(4-methylsulfanylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]ethenyl]-6,7-dihydro-1,3-benzothiazol-3-ium-3-yl]propanoic acid bromide is sourced from PubChem (CID 71724674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).