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

C13H8Cl2N2O3S — CID 844119

IUPAC4-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1
InChIInChI=1S/C13H8Cl2N2O3S/c14-8-2-1-7(5-9(8)15)10-6-21-13(16-10)17-11(18)3-4-12(19)20/h1-6H,(H,19,20)(H,16,17,18)
InChIKeyUAULQPZMFYZMKH-UHFFFAOYSA-N
MW343.19 g/mol
LogP3.70
Rot. Bonds4

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

4-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoic acid (PubChem CID 844119) has the molecular formula C13H8Cl2N2O3S and a molecular weight of 343.19 g/mol. Its IUPAC name is 4-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoic acid
PubChem CID844119
Molecular FormulaC13H8Cl2N2O3S
Molecular Weight343.19 g/mol
Exact Mass341.96
IUPAC Name4-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1
InChIInChI=1S/C13H8Cl2N2O3S/c14-8-2-1-7(5-9(8)15)10-6-21-13(16-10)17-11(18)3-4-12(19)20/h1-6H,(H,19,20)(H,16,17,18)
InChIKeyUAULQPZMFYZMKH-UHFFFAOYSA-N
XLogP3.70
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.19
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-[4-[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 19713248
N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enamide
CID 1012057
3-(4-bromophenyl)-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 3710976
(Z)-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoic acid
CID 46235790
4-[[4-[4-[(4-chlorobenzoyl)amino]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoic acid
CID 1111396
2-bromo-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide
CID 63678715
2-N,5-N-bis[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]thiophene-2,5-dicarboxamide
CID 5121730
3-(3,4-dichlorophenyl)-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 4609730
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide
CID 4161376
N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide
CID 5071825
N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 1240848
2-(4-chlorophenyl)-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide
CID 4244031

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoic acid (CID 844119) is 4-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoic acid is O=C(O)C=CC(=O)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1.
What is the InChIKey of 4-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoic acid?
The InChIKey is UAULQPZMFYZMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2N2O3S/c14-8-2-1-7(5-9(8)15)10-6-21-13(16-10)17-11(18)3-4-12(19)20/h1-6H,(H,19,20)(H,16,17,18).
What are the key properties of 4-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoic acid?
4-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoic acid has a molecular weight of 343.19 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 844119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).