4-[[4-[4-[(4-chlorobenzoyl)amino]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoic acid

C20H14ClN3O4S — CID 1111396

IUPAC4-[[4-[4-[(4-chlorobenzoyl)amino]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)Nc1nc(-c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)cs1
InChIInChI=1S/C20H14ClN3O4S/c21-14-5-1-13(2-6-14)19(28)22-15-7-3-12(4-8-15)16-11-29-20(23-16)24-17(25)9-10-18(26)27/h1-11H,(H,22,28)(H,26,27)(H,23,24,25)
InChIKeyMQOLLDGZRKGSDY-UHFFFAOYSA-N
MW427.87 g/mol
LogP4.30
Rot. Bonds6

About 4-[[4-[4-[(4-chlorobenzoyl)amino]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoic acid

4-[[4-[4-[(4-chlorobenzoyl)amino]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoic acid (PubChem CID 1111396) has the molecular formula C20H14ClN3O4S and a molecular weight of 427.87 g/mol. Its IUPAC name is 4-[[4-[4-[(4-chlorobenzoyl)amino]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[[4-[4-[(4-chlorobenzoyl)amino]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoic acid
PubChem CID1111396
Molecular FormulaC20H14ClN3O4S
Molecular Weight427.87 g/mol
Exact Mass427.04
IUPAC Name4-[[4-[4-[(4-chlorobenzoyl)amino]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)Nc1nc(-c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)cs1
InChIInChI=1S/C20H14ClN3O4S/c21-14-5-1-13(2-6-14)19(28)22-15-7-3-12(4-8-15)16-11-29-20(23-16)24-17(25)9-10-18(26)27/h1-11H,(H,22,28)(H,26,27)(H,23,24,25)
InChIKeyMQOLLDGZRKGSDY-UHFFFAOYSA-N
XLogP4.30
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.87
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[[4-[4-[(4-chlorobenzoyl)amino]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoic acid with MolForge

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Related Compounds

4-acetamido-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]benzamide
CID 7923619
4-chloro-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]benzamide
CID 2332435
4-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoic acid
CID 844119
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-[4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]phenoxy]benzamide
CID 3542120
N-(4-chlorophenyl)-4-(2-cyclopropyl-1,3-thiazol-4-yl)benzamide
CID 53037722
4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-N-methylbenzamide
CID 46880291
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-[(2-methylcyclopropanecarbonyl)amino]benzamide
CID 55649325
4-(benzenesulfonamido)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]benzamide
CID 121043565
2-[(4-chlorobenzoyl)amino]-N-(4-chlorophenyl)-1,3-thiazole-4-carboxamide
CID 16915105
4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]benzamide
CID 46880290
4-acetamido-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]benzamide
CID 2463728
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-(trifluoromethoxy)benzamide
CID 4660471

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-[(4-chlorobenzoyl)amino]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[[4-[4-[(4-chlorobenzoyl)amino]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoic acid (CID 1111396) is 4-[[4-[4-[(4-chlorobenzoyl)amino]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[[4-[4-[(4-chlorobenzoyl)amino]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[[4-[4-[(4-chlorobenzoyl)amino]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoic acid is O=C(O)C=CC(=O)Nc1nc(-c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)cs1.
What is the InChIKey of 4-[[4-[4-[(4-chlorobenzoyl)amino]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoic acid?
The InChIKey is MQOLLDGZRKGSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN3O4S/c21-14-5-1-13(2-6-14)19(28)22-15-7-3-12(4-8-15)16-11-29-20(23-16)24-17(25)9-10-18(26)27/h1-11H,(H,22,28)(H,26,27)(H,23,24,25).
What are the key properties of 4-[[4-[4-[(4-chlorobenzoyl)amino]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoic acid?
4-[[4-[4-[(4-chlorobenzoyl)amino]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoic acid has a molecular weight of 427.87 g/mol, XLogP of 4.30, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-[(4-chlorobenzoyl)amino]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 1111396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).