N-(2-chlorophenyl)-2-[(3Z)-2-oxo-3-[4-oxo-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]indol-1-yl]acetamide

C27H20ClN3O3S2 — CID 98146588

About N-(2-chlorophenyl)-2-[(3Z)-2-oxo-3-[4-oxo-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]indol-1-yl]acetamide

N-(2-chlorophenyl)-2-[(3Z)-2-oxo-3-[4-oxo-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]indol-1-yl]acetamide (PubChem CID 98146588) has the molecular formula C27H20ClN3O3S2 and a molecular weight of 534.06 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[(3Z)-2-oxo-3-[4-oxo-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]indol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(2-chlorophenyl)-2-[(3Z)-2-oxo-3-[4-oxo-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]indol-1-yl]acetamide
• PubChem CID: 98146588
• Molecular Formula: C27H20ClN3O3S2
• Molecular Weight: 534.06 g/mol
• Exact Mass: 533.06
• IUPAC Name: N-(2-chlorophenyl)-2-[(3Z)-2-oxo-3-[4-oxo-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]indol-1-yl]acetamide
• SMILES: C[C@@H](c1ccccc1)N1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccccc3Cl)c3ccccc32)SC1=S
• InChI: InChI=1S/C27H20ClN3O3S2/c1-16(17-9-3-2-4-10-17)31-26(34)24(36-27(31)35)23-18-11-5-8-14-21(18)30(25(23)33)15-22(32)29-20-13-7-6-12-19(20)28/h2-14,16H,15H2,1H3,(H,29,32)/b24-23-/t16-/m0/s1
• InChIKey: JUTFSGACRHIARG-OQTLSSFXSA-N
• XLogP: 5.66
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.06
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-[(3Z)-2-oxo-3-[4-oxo-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]indol-1-yl]acetamide?

The IUPAC name of N-(2-chlorophenyl)-2-[(3Z)-2-oxo-3-[4-oxo-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]indol-1-yl]acetamide (CID 98146588) is N-(2-chlorophenyl)-2-[(3Z)-2-oxo-3-[4-oxo-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]indol-1-yl]acetamide.

What is the SMILES notation for N-(2-chlorophenyl)-2-[(3Z)-2-oxo-3-[4-oxo-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]indol-1-yl]acetamide?

The canonical SMILES for N-(2-chlorophenyl)-2-[(3Z)-2-oxo-3-[4-oxo-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]indol-1-yl]acetamide is C[C@@H](c1ccccc1)N1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccccc3Cl)c3ccccc32)SC1=S.

What is the InChIKey of N-(2-chlorophenyl)-2-[(3Z)-2-oxo-3-[4-oxo-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]indol-1-yl]acetamide?

The InChIKey is JUTFSGACRHIARG-OQTLSSFXSA-N. The full InChI is InChI=1S/C27H20ClN3O3S2/c1-16(17-9-3-2-4-10-17)31-26(34)24(36-27(31)35)23-18-11-5-8-14-21(18)30(25(23)33)15-22(32)29-20-13-7-6-12-19(20)28/h2-14,16H,15H2,1H3,(H,29,32)/b24-23-/t16-/m0/s1.

What are the key properties of N-(2-chlorophenyl)-2-[(3Z)-2-oxo-3-[4-oxo-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]indol-1-yl]acetamide?

N-(2-chlorophenyl)-2-[(3Z)-2-oxo-3-[4-oxo-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]indol-1-yl]acetamide has a molecular weight of 534.06 g/mol, XLogP of 5.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chlorophenyl)-2-[(3Z)-2-oxo-3-[4-oxo-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]indol-1-yl]acetamide is sourced from PubChem (CID 98146588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).