N-[(E)-[1-(2-acetylanilino)-4-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]-1,4-dioxobutan-2-ylidene]amino]-2-sulfamoylbenzamide

C38H31N7O6S2 — CID 99690533

IUPACN-[(E)-[1-(2-acetylanilino)-4-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]-1,4-dioxobutan-2-ylidene]amino]-2-sulfamoylbenzamide
SMILESCC(=O)c1ccccc1NC(=O)/C(CC(=O)c1sc(-n2nc(-c3ccccc3)cc2-c2ccccc2)nc1C)=N/NC(=O)c1ccccc1S(N)(=O)=O
InChIInChI=1S/C38H31N7O6S2/c1-23-35(52-38(40-23)45-32(26-15-7-4-8-16-26)21-30(44-45)25-13-5-3-6-14-25)33(47)22-31(37(49)41-29-19-11-9-17-27(29)24(2)46)42-43-36(48)28-18-10-12-20-34(28)53(39,50)51/h3-21H,22H2,1-2H3,(H,41,49)(H,43,48)(H2,39,50,51)/b42-31+
InChIKeyISWWGUXWIOCRKT-FEMONOMJSA-N
MW745.84 g/mol
LogP5.82
Rot. Bonds12

About N-[(E)-[1-(2-acetylanilino)-4-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]-1,4-dioxobutan-2-ylidene]amino]-2-sulfamoylbenzamide

N-[(E)-[1-(2-acetylanilino)-4-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]-1,4-dioxobutan-2-ylidene]amino]-2-sulfamoylbenzamide (PubChem CID 99690533) has the molecular formula C38H31N7O6S2 and a molecular weight of 745.84 g/mol. Its IUPAC name is N-[(E)-[1-(2-acetylanilino)-4-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]-1,4-dioxobutan-2-ylidene]amino]-2-sulfamoylbenzamide.

Molecular Properties

Compound NameN-[(E)-[1-(2-acetylanilino)-4-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]-1,4-dioxobutan-2-ylidene]amino]-2-sulfamoylbenzamide
PubChem CID99690533
Molecular FormulaC38H31N7O6S2
Molecular Weight745.84 g/mol
Exact Mass745.18
IUPAC NameN-[(E)-[1-(2-acetylanilino)-4-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]-1,4-dioxobutan-2-ylidene]amino]-2-sulfamoylbenzamide
SMILESCC(=O)c1ccccc1NC(=O)/C(CC(=O)c1sc(-n2nc(-c3ccccc3)cc2-c2ccccc2)nc1C)=N/NC(=O)c1ccccc1S(N)(=O)=O
InChIInChI=1S/C38H31N7O6S2/c1-23-35(52-38(40-23)45-32(26-15-7-4-8-16-26)21-30(44-45)25-13-5-3-6-14-25)33(47)22-31(37(49)41-29-19-11-9-17-27(29)24(2)46)42-43-36(48)28-18-10-12-20-34(28)53(39,50)51/h3-21H,22H2,1-2H3,(H,41,49)(H,43,48)(H2,39,50,51)/b42-31+
InChIKeyISWWGUXWIOCRKT-FEMONOMJSA-N
XLogP5.82
TPSA195.57 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500745.84
LogP ≤ 55.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[1-(2-acetylanilino)-4-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]-1,4-dioxobutan-2-ylidene]amino]-2-sulfamoylbenzamide?
The IUPAC name of N-[(E)-[1-(2-acetylanilino)-4-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]-1,4-dioxobutan-2-ylidene]amino]-2-sulfamoylbenzamide (CID 99690533) is N-[(E)-[1-(2-acetylanilino)-4-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]-1,4-dioxobutan-2-ylidene]amino]-2-sulfamoylbenzamide.
What is the SMILES notation for N-[(E)-[1-(2-acetylanilino)-4-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]-1,4-dioxobutan-2-ylidene]amino]-2-sulfamoylbenzamide?
The canonical SMILES for N-[(E)-[1-(2-acetylanilino)-4-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]-1,4-dioxobutan-2-ylidene]amino]-2-sulfamoylbenzamide is CC(=O)c1ccccc1NC(=O)/C(CC(=O)c1sc(-n2nc(-c3ccccc3)cc2-c2ccccc2)nc1C)=N/NC(=O)c1ccccc1S(N)(=O)=O.
What is the InChIKey of N-[(E)-[1-(2-acetylanilino)-4-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]-1,4-dioxobutan-2-ylidene]amino]-2-sulfamoylbenzamide?
The InChIKey is ISWWGUXWIOCRKT-FEMONOMJSA-N. The full InChI is InChI=1S/C38H31N7O6S2/c1-23-35(52-38(40-23)45-32(26-15-7-4-8-16-26)21-30(44-45)25-13-5-3-6-14-25)33(47)22-31(37(49)41-29-19-11-9-17-27(29)24(2)46)42-43-36(48)28-18-10-12-20-34(28)53(39,50)51/h3-21H,22H2,1-2H3,(H,41,49)(H,43,48)(H2,39,50,51)/b42-31+.
What are the key properties of N-[(E)-[1-(2-acetylanilino)-4-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]-1,4-dioxobutan-2-ylidene]amino]-2-sulfamoylbenzamide?
N-[(E)-[1-(2-acetylanilino)-4-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]-1,4-dioxobutan-2-ylidene]amino]-2-sulfamoylbenzamide has a molecular weight of 745.84 g/mol, XLogP of 5.82, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[1-(2-acetylanilino)-4-[2-(3,5-diphenylpyrazol-1-yl)-4-methyl-1,3-thiazol-5-yl]-1,4-dioxobutan-2-ylidene]amino]-2-sulfamoylbenzamide is sourced from PubChem (CID 99690533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).