2-[2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid

C14H12N2O4S — CID 43354576

IUPAC2-[2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1csc(NC(=O)/C=C/c2ccc(O)cc2)n1
InChIInChI=1S/C14H12N2O4S/c17-11-4-1-9(2-5-11)3-6-12(18)16-14-15-10(8-21-14)7-13(19)20/h1-6,8,17H,7H2,(H,19,20)(H,15,16,18)/b6-3+
InChIKeyFFSRCKOEQPVPKA-ZZXKWVIFSA-N
MW304.33 g/mol
LogP2.13
Rot. Bonds5

About 2-[2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid

2-[2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid (PubChem CID 43354576) has the molecular formula C14H12N2O4S and a molecular weight of 304.33 g/mol. Its IUPAC name is 2-[2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid
PubChem CID43354576
Molecular FormulaC14H12N2O4S
Molecular Weight304.33 g/mol
Exact Mass304.05
IUPAC Name2-[2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1csc(NC(=O)/C=C/c2ccc(O)cc2)n1
InChIInChI=1S/C14H12N2O4S/c17-11-4-1-9(2-5-11)3-6-12(18)16-14-15-10(8-21-14)7-13(19)20/h1-6,8,17H,7H2,(H,19,20)(H,15,16,18)/b6-3+
InChIKeyFFSRCKOEQPVPKA-ZZXKWVIFSA-N
XLogP2.13
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 45387882
2-[2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 43170592
2-[2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 43242170
(E)-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide
CID 16820246
(E)-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)prop-2-enamide
CID 108768245
ethyl 2-[2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate
CID 1180861
(E)-N-[4-[2-(2-methylpropylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide
CID 41229516
methyl 2-[2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate
CID 102534944
(E)-N-[4-[2-(4-chloroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide
CID 41229719
(E)-N-[4-[2-(2-methoxyethylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide
CID 41229532
(E)-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 108745892
(E)-3-(4-chlorophenyl)-N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]prop-2-enamide
CID 108750683

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid (CID 43354576) is 2-[2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid is O=C(O)Cc1csc(NC(=O)/C=C/c2ccc(O)cc2)n1.
What is the InChIKey of 2-[2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is FFSRCKOEQPVPKA-ZZXKWVIFSA-N. The full InChI is InChI=1S/C14H12N2O4S/c17-11-4-1-9(2-5-11)3-6-12(18)16-14-15-10(8-21-14)7-13(19)20/h1-6,8,17H,7H2,(H,19,20)(H,15,16,18)/b6-3+.
What are the key properties of 2-[2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid?
2-[2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 304.33 g/mol, XLogP of 2.13, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 43354576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).