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

C13H9ClN2O3S — CID 46235790

IUPAC(Z)-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C\C(=O)Nc1nc(-c2ccccc2Cl)cs1
InChIInChI=1S/C13H9ClN2O3S/c14-9-4-2-1-3-8(9)10-7-20-13(15-10)16-11(17)5-6-12(18)19/h1-7H,(H,18,19)(H,15,16,17)/b6-5-
InChIKeyNETOSNJNBPNVFX-WAYWQWQTSA-N
MW308.75 g/mol
LogP3.04
Rot. Bonds4

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

(Z)-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoic acid (PubChem CID 46235790) has the molecular formula C13H9ClN2O3S and a molecular weight of 308.75 g/mol. Its IUPAC name is (Z)-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoic acid
PubChem CID46235790
Molecular FormulaC13H9ClN2O3S
Molecular Weight308.75 g/mol
Exact Mass308.00
IUPAC Name(Z)-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C\C(=O)Nc1nc(-c2ccccc2Cl)cs1
InChIInChI=1S/C13H9ClN2O3S/c14-9-4-2-1-3-8(9)10-7-20-13(15-10)16-11(17)5-6-12(18)19/h1-7H,(H,18,19)(H,15,16,17)/b6-5-
InChIKeyNETOSNJNBPNVFX-WAYWQWQTSA-N
XLogP3.04
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.75
LogP ≤ 53.04
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

4-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoic acid
CID 844119
2,6-dichloro-N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]benzamide
CID 35523547
N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-3-phenylpropanamide
CID 19194885
3-(4-butoxyphenyl)-N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 5114348
N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 23860914
4-chloro-N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]benzamide
CID 19194946
(E)-N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2,3-diphenylprop-2-enamide
CID 19195372
but-2-enedioic acid;1-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-[(2-methoxyphenyl)methyl]guanidine
CID 161026178
7-amino-N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]heptanamide
CID 119676852
N-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-2-phenylacetamide
CID 78803762
N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-1-phenylcyclopropane-1-carboxamide
CID 26065990
2-bromo-N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]butanamide
CID 62856308

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoic acid (CID 46235790) is (Z)-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoic acid is O=C(O)/C=C\C(=O)Nc1nc(-c2ccccc2Cl)cs1.
What is the InChIKey of (Z)-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoic acid?
The InChIKey is NETOSNJNBPNVFX-WAYWQWQTSA-N. The full InChI is InChI=1S/C13H9ClN2O3S/c14-9-4-2-1-3-8(9)10-7-20-13(15-10)16-11(17)5-6-12(18)19/h1-7H,(H,18,19)(H,15,16,17)/b6-5-.
What are the key properties of (Z)-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoic acid?
(Z)-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoic acid has a molecular weight of 308.75 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 46235790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).