2-hydroxy-4-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]benzoic acid

C14H12N2O4S — CID 43358317

IUPAC2-hydroxy-4-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]benzoic acid
SMILESCc1nc(/C=C/C(=O)Nc2ccc(C(=O)O)c(O)c2)cs1
InChIInChI=1S/C14H12N2O4S/c1-8-15-10(7-21-8)3-5-13(18)16-9-2-4-11(14(19)20)12(17)6-9/h2-7,17H,1H3,(H,16,18)(H,19,20)/b5-3+
InChIKeyHIEQUEICCRILCS-HWKANZROSA-N
MW304.33 g/mol
LogP2.51
Rot. Bonds4

About 2-hydroxy-4-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]benzoic acid

2-hydroxy-4-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]benzoic acid (PubChem CID 43358317) has the molecular formula C14H12N2O4S and a molecular weight of 304.33 g/mol. Its IUPAC name is 2-hydroxy-4-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-4-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]benzoic acid
PubChem CID43358317
Molecular FormulaC14H12N2O4S
Molecular Weight304.33 g/mol
Exact Mass304.05
IUPAC Name2-hydroxy-4-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]benzoic acid
SMILESCc1nc(/C=C/C(=O)Nc2ccc(C(=O)O)c(O)c2)cs1
InChIInChI=1S/C14H12N2O4S/c1-8-15-10(7-21-8)3-5-13(18)16-9-2-4-11(14(19)20)12(17)6-9/h2-7,17H,1H3,(H,16,18)(H,19,20)/b5-3+
InChIKeyHIEQUEICCRILCS-HWKANZROSA-N
XLogP2.51
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 52.51
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-hydroxy-5-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]benzoic acid
CID 43170101
2-fluoro-4-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]benzoic acid
CID 103791446
5-chloro-2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]benzoic acid
CID 43358258
5-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]pyridine-3-carboxylic acid
CID 76986589
(E)-N-(3-methoxyphenyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 17423420
(E)-N-[3,5-bis(trifluoromethyl)phenyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 25470231
(E)-N-[3-[(dimethylamino)methyl]phenyl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 86932070
(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-[4-(1,3-thiazol-2-yl)phenyl]prop-2-enamide
CID 41191672
(E)-N-hydroxy-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 131237074
N-[4-methyl-3-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]phenyl]cyclopropanecarboxamide
CID 55711496
2-hydroxy-4-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]benzoic acid
CID 43358291
2-hydroxy-4-[(4-methyl-1,3-thiazol-2-yl)carbamoylamino]benzoic acid
CID 61195157

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 2-hydroxy-4-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]benzoic acid (CID 43358317) is 2-hydroxy-4-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 2-hydroxy-4-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 2-hydroxy-4-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]benzoic acid is Cc1nc(/C=C/C(=O)Nc2ccc(C(=O)O)c(O)c2)cs1.
What is the InChIKey of 2-hydroxy-4-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]benzoic acid?
The InChIKey is HIEQUEICCRILCS-HWKANZROSA-N. The full InChI is InChI=1S/C14H12N2O4S/c1-8-15-10(7-21-8)3-5-13(18)16-9-2-4-11(14(19)20)12(17)6-9/h2-7,17H,1H3,(H,16,18)(H,19,20)/b5-3+.
What are the key properties of 2-hydroxy-4-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]benzoic acid?
2-hydroxy-4-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]benzoic acid has a molecular weight of 304.33 g/mol, XLogP of 2.51, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 43358317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).