[3-[5-[(2-acetamido-8-oxo-5,6-dihydro-4H-cyclohepta[d][1,3]thiazol-7-ylidene)-hydroxymethyl]-2-pyridinyl]-4-(2,4-dimethoxyphenyl)-2-methylbutan-2-yl] carbamate

C30H34N4O7S — CID 151259309

About [3-[5-[(2-acetamido-8-oxo-5,6-dihydro-4H-cyclohepta[d][1,3]thiazol-7-ylidene)-hydroxymethyl]-2-pyridinyl]-4-(2,4-dimethoxyphenyl)-2-methylbutan-2-yl] carbamate

[3-[5-[(2-acetamido-8-oxo-5,6-dihydro-4H-cyclohepta[d][1,3]thiazol-7-ylidene)-hydroxymethyl]-2-pyridinyl]-4-(2,4-dimethoxyphenyl)-2-methylbutan-2-yl] carbamate (PubChem CID 151259309) has the molecular formula C30H34N4O7S and a molecular weight of 594.69 g/mol. Its IUPAC name is [3-[5-[(2-acetamido-8-oxo-5,6-dihydro-4H-cyclohepta[d][1,3]thiazol-7-ylidene)-hydroxymethyl]-2-pyridinyl]-4-(2,4-dimethoxyphenyl)-2-methylbutan-2-yl] carbamate.

Molecular Properties

• Compound Name: [3-[5-[(2-acetamido-8-oxo-5,6-dihydro-4H-cyclohepta[d][1,3]thiazol-7-ylidene)-hydroxymethyl]-2-pyridinyl]-4-(2,4-dimethoxyphenyl)-2-methylbutan-2-yl] carbamate
• PubChem CID: 151259309
• Molecular Formula: C30H34N4O7S
• Molecular Weight: 594.69 g/mol
• Exact Mass: 594.21
• IUPAC Name: [3-[5-[(2-acetamido-8-oxo-5,6-dihydro-4H-cyclohepta[d][1,3]thiazol-7-ylidene)-hydroxymethyl]-2-pyridinyl]-4-(2,4-dimethoxyphenyl)-2-methylbutan-2-yl] carbamate
• SMILES: COc1ccc(CC(c2ccc(C(O)=C3CCCc4nc(NC(C)=O)sc4C3=O)cn2)C(C)(C)OC(N)=O)c(OC)c1
• InChI: InChI=1S/C30H34N4O7S/c1-16(35)33-29-34-23-8-6-7-20(26(37)27(23)42-29)25(36)18-10-12-22(32-15-18)21(30(2,3)41-28(31)38)13-17-9-11-19(39-4)14-24(17)40-5/h9-12,14-15,21,36H,6-8,13H2,1-5H3,(H2,31,38)(H,33,34,35)
• InChIKey: SCHAWCJRBIRBPK-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 162.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.69
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[5-[(2-acetamido-8-oxo-5,6-dihydro-4H-cyclohepta[d][1,3]thiazol-7-ylidene)-hydroxymethyl]-2-pyridinyl]-4-(2,4-dimethoxyphenyl)-2-methylbutan-2-yl] carbamate?

The IUPAC name of [3-[5-[(2-acetamido-8-oxo-5,6-dihydro-4H-cyclohepta[d][1,3]thiazol-7-ylidene)-hydroxymethyl]-2-pyridinyl]-4-(2,4-dimethoxyphenyl)-2-methylbutan-2-yl] carbamate (CID 151259309) is [3-[5-[(2-acetamido-8-oxo-5,6-dihydro-4H-cyclohepta[d][1,3]thiazol-7-ylidene)-hydroxymethyl]-2-pyridinyl]-4-(2,4-dimethoxyphenyl)-2-methylbutan-2-yl] carbamate.

What is the SMILES notation for [3-[5-[(2-acetamido-8-oxo-5,6-dihydro-4H-cyclohepta[d][1,3]thiazol-7-ylidene)-hydroxymethyl]-2-pyridinyl]-4-(2,4-dimethoxyphenyl)-2-methylbutan-2-yl] carbamate?

The canonical SMILES for [3-[5-[(2-acetamido-8-oxo-5,6-dihydro-4H-cyclohepta[d][1,3]thiazol-7-ylidene)-hydroxymethyl]-2-pyridinyl]-4-(2,4-dimethoxyphenyl)-2-methylbutan-2-yl] carbamate is COc1ccc(CC(c2ccc(C(O)=C3CCCc4nc(NC(C)=O)sc4C3=O)cn2)C(C)(C)OC(N)=O)c(OC)c1.

What is the InChIKey of [3-[5-[(2-acetamido-8-oxo-5,6-dihydro-4H-cyclohepta[d][1,3]thiazol-7-ylidene)-hydroxymethyl]-2-pyridinyl]-4-(2,4-dimethoxyphenyl)-2-methylbutan-2-yl] carbamate?

The InChIKey is SCHAWCJRBIRBPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O7S/c1-16(35)33-29-34-23-8-6-7-20(26(37)27(23)42-29)25(36)18-10-12-22(32-15-18)21(30(2,3)41-28(31)38)13-17-9-11-19(39-4)14-24(17)40-5/h9-12,14-15,21,36H,6-8,13H2,1-5H3,(H2,31,38)(H,33,34,35).

What are the key properties of [3-[5-[(2-acetamido-8-oxo-5,6-dihydro-4H-cyclohepta[d][1,3]thiazol-7-ylidene)-hydroxymethyl]-2-pyridinyl]-4-(2,4-dimethoxyphenyl)-2-methylbutan-2-yl] carbamate?

[3-[5-[(2-acetamido-8-oxo-5,6-dihydro-4H-cyclohepta[d][1,3]thiazol-7-ylidene)-hydroxymethyl]-2-pyridinyl]-4-(2,4-dimethoxyphenyl)-2-methylbutan-2-yl] carbamate has a molecular weight of 594.69 g/mol, XLogP of 5.20, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[5-[(2-acetamido-8-oxo-5,6-dihydro-4H-cyclohepta[d][1,3]thiazol-7-ylidene)-hydroxymethyl]-2-pyridinyl]-4-(2,4-dimethoxyphenyl)-2-methylbutan-2-yl] carbamate is sourced from PubChem (CID 151259309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).