4-methoxy-3-(4-methylbenzoyl)-1-[5-(4-nitrocyclohexa-1,5-dien-1-yl)sulfonyl-1,3-thiazol-2-yl]-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one

C31H29N3O7S2 — CID 70809522

IUPAC4-methoxy-3-(4-methylbenzoyl)-1-[5-(4-nitrocyclohexa-1,5-dien-1-yl)sulfonyl-1,3-thiazol-2-yl]-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
SMILESCOC1=C(C(=O)c2ccc(C)cc2)C(c2ccc(C(C)C)cc2)N(c2ncc(S(=O)(=O)C3=CCC([N+](=O)[O-])C=C3)s2)C1=O
InChIInChI=1S/C31H29N3O7S2/c1-18(2)20-9-11-21(12-10-20)27-26(28(35)22-7-5-19(3)6-8-22)29(41-4)30(36)33(27)31-32-17-25(42-31)43(39,40)24-15-13-23(14-16-24)34(37)38/h5-13,15-18,23,27H,14H2,1-4H3
InChIKeyROSFEGSKOFISKX-UHFFFAOYSA-N
MW619.72 g/mol
LogP5.71
Rot. Bonds9

About 4-methoxy-3-(4-methylbenzoyl)-1-[5-(4-nitrocyclohexa-1,5-dien-1-yl)sulfonyl-1,3-thiazol-2-yl]-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one

4-methoxy-3-(4-methylbenzoyl)-1-[5-(4-nitrocyclohexa-1,5-dien-1-yl)sulfonyl-1,3-thiazol-2-yl]-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one (PubChem CID 70809522) has the molecular formula C31H29N3O7S2 and a molecular weight of 619.72 g/mol. Its IUPAC name is 4-methoxy-3-(4-methylbenzoyl)-1-[5-(4-nitrocyclohexa-1,5-dien-1-yl)sulfonyl-1,3-thiazol-2-yl]-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name4-methoxy-3-(4-methylbenzoyl)-1-[5-(4-nitrocyclohexa-1,5-dien-1-yl)sulfonyl-1,3-thiazol-2-yl]-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
PubChem CID70809522
Molecular FormulaC31H29N3O7S2
Molecular Weight619.72 g/mol
Exact Mass619.14
IUPAC Name4-methoxy-3-(4-methylbenzoyl)-1-[5-(4-nitrocyclohexa-1,5-dien-1-yl)sulfonyl-1,3-thiazol-2-yl]-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
SMILESCOC1=C(C(=O)c2ccc(C)cc2)C(c2ccc(C(C)C)cc2)N(c2ncc(S(=O)(=O)C3=CCC([N+](=O)[O-])C=C3)s2)C1=O
InChIInChI=1S/C31H29N3O7S2/c1-18(2)20-9-11-21(12-10-20)27-26(28(35)22-7-5-19(3)6-8-22)29(41-4)30(36)33(27)31-32-17-25(42-31)43(39,40)24-15-13-23(14-16-24)34(37)38/h5-13,15-18,23,27H,14H2,1-4H3
InChIKeyROSFEGSKOFISKX-UHFFFAOYSA-N
XLogP5.71
TPSA136.78 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.72
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-methoxy-3-(4-methylbenzoyl)-1-[5-(4-nitrocyclohexa-1,5-dien-1-yl)sulfonyl-1,3-thiazol-2-yl]-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-(4-methylbenzoyl)-1-[5-(4-nitrocyclohexa-1,5-dien-1-yl)sulfonyl-1,3-thiazol-2-yl]-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one?
The IUPAC name of 4-methoxy-3-(4-methylbenzoyl)-1-[5-(4-nitrocyclohexa-1,5-dien-1-yl)sulfonyl-1,3-thiazol-2-yl]-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one (CID 70809522) is 4-methoxy-3-(4-methylbenzoyl)-1-[5-(4-nitrocyclohexa-1,5-dien-1-yl)sulfonyl-1,3-thiazol-2-yl]-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one.
What is the SMILES notation for 4-methoxy-3-(4-methylbenzoyl)-1-[5-(4-nitrocyclohexa-1,5-dien-1-yl)sulfonyl-1,3-thiazol-2-yl]-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one?
The canonical SMILES for 4-methoxy-3-(4-methylbenzoyl)-1-[5-(4-nitrocyclohexa-1,5-dien-1-yl)sulfonyl-1,3-thiazol-2-yl]-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one is COC1=C(C(=O)c2ccc(C)cc2)C(c2ccc(C(C)C)cc2)N(c2ncc(S(=O)(=O)C3=CCC([N+](=O)[O-])C=C3)s2)C1=O.
What is the InChIKey of 4-methoxy-3-(4-methylbenzoyl)-1-[5-(4-nitrocyclohexa-1,5-dien-1-yl)sulfonyl-1,3-thiazol-2-yl]-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one?
The InChIKey is ROSFEGSKOFISKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O7S2/c1-18(2)20-9-11-21(12-10-20)27-26(28(35)22-7-5-19(3)6-8-22)29(41-4)30(36)33(27)31-32-17-25(42-31)43(39,40)24-15-13-23(14-16-24)34(37)38/h5-13,15-18,23,27H,14H2,1-4H3.
What are the key properties of 4-methoxy-3-(4-methylbenzoyl)-1-[5-(4-nitrocyclohexa-1,5-dien-1-yl)sulfonyl-1,3-thiazol-2-yl]-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one?
4-methoxy-3-(4-methylbenzoyl)-1-[5-(4-nitrocyclohexa-1,5-dien-1-yl)sulfonyl-1,3-thiazol-2-yl]-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one has a molecular weight of 619.72 g/mol, XLogP of 5.71, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-(4-methylbenzoyl)-1-[5-(4-nitrocyclohexa-1,5-dien-1-yl)sulfonyl-1,3-thiazol-2-yl]-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 70809522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).