6-[(2-chlorophenyl)methylamino]-5-[(E)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile

C31H27ClN6O3S2 — CID 18831221

About 6-[(2-chlorophenyl)methylamino]-5-[(E)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile

6-[(2-chlorophenyl)methylamino]-5-[(E)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 18831221) has the molecular formula C31H27ClN6O3S2 and a molecular weight of 631.18 g/mol. Its IUPAC name is 6-[(2-chlorophenyl)methylamino]-5-[(E)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[(2-chlorophenyl)methylamino]-5-[(E)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile
• PubChem CID: 18831221
• Molecular Formula: C31H27ClN6O3S2
• Molecular Weight: 631.18 g/mol
• Exact Mass: 630.13
• IUPAC Name: 6-[(2-chlorophenyl)methylamino]-5-[(E)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile
• SMILES: CCn1c(NCc2ccccc2Cl)c(/C=C2/SC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)c(C)c(C#N)c1=O
• InChI: InChI=1S/C31H27ClN6O3S2/c1-5-36-27(34-17-20-11-9-10-14-24(20)32)22(18(2)23(16-33)28(36)39)15-25-29(40)37(31(42)43-25)26-19(3)35(4)38(30(26)41)21-12-7-6-8-13-21/h6-15,34H,5,17H2,1-4H3/b25-15+
• InChIKey: MXFQTNCYIVQBGL-MFKUBSTISA-N
• XLogP: 5.52
• TPSA: 105.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.18
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 6-[(2-chlorophenyl)methylamino]-5-[(E)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile?

The IUPAC name of 6-[(2-chlorophenyl)methylamino]-5-[(E)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile (CID 18831221) is 6-[(2-chlorophenyl)methylamino]-5-[(E)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile.

What is the SMILES notation for 6-[(2-chlorophenyl)methylamino]-5-[(E)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile?

The canonical SMILES for 6-[(2-chlorophenyl)methylamino]-5-[(E)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile is CCn1c(NCc2ccccc2Cl)c(/C=C2/SC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)c(C)c(C#N)c1=O.

What is the InChIKey of 6-[(2-chlorophenyl)methylamino]-5-[(E)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile?

The InChIKey is MXFQTNCYIVQBGL-MFKUBSTISA-N. The full InChI is InChI=1S/C31H27ClN6O3S2/c1-5-36-27(34-17-20-11-9-10-14-24(20)32)22(18(2)23(16-33)28(36)39)15-25-29(40)37(31(42)43-25)26-19(3)35(4)38(30(26)41)21-12-7-6-8-13-21/h6-15,34H,5,17H2,1-4H3/b25-15+.

What are the key properties of 6-[(2-chlorophenyl)methylamino]-5-[(E)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile?

6-[(2-chlorophenyl)methylamino]-5-[(E)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 631.18 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2-chlorophenyl)methylamino]-5-[(E)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-1-ethyl-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 18831221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).