(1S,4R,6S,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-14-(3-methoxyanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

C32H36N4O6S — CID 91586085

About (1S,4R,6S,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-14-(3-methoxyanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

(1S,4R,6S,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-14-(3-methoxyanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 91586085) has the molecular formula C32H36N4O6S and a molecular weight of 604.73 g/mol. Its IUPAC name is (1S,4R,6S,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-14-(3-methoxyanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

Molecular Properties

• Compound Name: (1S,4R,6S,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-14-(3-methoxyanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• PubChem CID: 91586085
• Molecular Formula: C32H36N4O6S
• Molecular Weight: 604.73 g/mol
• Exact Mass: 604.24
• IUPAC Name: (1S,4R,6S,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-14-(3-methoxyanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• SMILES: COc1cccc(N[C@H]2CCCCCC=C[C@@H]3C[C@@]3(C(=O)O)NC(=O)[C@@H]3C[C@@H](Oc4nc5ccccc5s4)CN3C2=O)c1
• InChI: InChI=1S/C32H36N4O6S/c1-41-22-12-9-11-21(16-22)33-25-14-6-4-2-3-5-10-20-18-32(20,30(39)40)35-28(37)26-17-23(19-36(26)29(25)38)42-31-34-24-13-7-8-15-27(24)43-31/h5,7-13,15-16,20,23,25-26,33H,2-4,6,14,17-19H2,1H3,(H,35,37)(H,39,40)/t20-,23-,25+,26+,32-/m1/s1
• InChIKey: AXKAEIHRNQXBFO-BCNITBCFSA-N
• XLogP: 4.61
• TPSA: 130.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.73
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-14-(3-methoxyanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The IUPAC name of (1S,4R,6S,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-14-(3-methoxyanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 91586085) is (1S,4R,6S,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-14-(3-methoxyanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

What is the SMILES notation for (1S,4R,6S,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-14-(3-methoxyanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The canonical SMILES for (1S,4R,6S,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-14-(3-methoxyanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is COc1cccc(N[C@H]2CCCCCC=C[C@@H]3C[C@@]3(C(=O)O)NC(=O)[C@@H]3C[C@@H](Oc4nc5ccccc5s4)CN3C2=O)c1.

What is the InChIKey of (1S,4R,6S,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-14-(3-methoxyanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The InChIKey is AXKAEIHRNQXBFO-BCNITBCFSA-N. The full InChI is InChI=1S/C32H36N4O6S/c1-41-22-12-9-11-21(16-22)33-25-14-6-4-2-3-5-10-20-18-32(20,30(39)40)35-28(37)26-17-23(19-36(26)29(25)38)42-31-34-24-13-7-8-15-27(24)43-31/h5,7-13,15-16,20,23,25-26,33H,2-4,6,14,17-19H2,1H3,(H,35,37)(H,39,40)/t20-,23-,25+,26+,32-/m1/s1.

What are the key properties of (1S,4R,6S,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-14-(3-methoxyanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

(1S,4R,6S,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-14-(3-methoxyanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid has a molecular weight of 604.73 g/mol, XLogP of 4.61, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,14S,18R)-18-(1,3-benzothiazol-2-yloxy)-14-(3-methoxyanilino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 91586085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).