(E)-3-[3-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoyl]phenyl]prop-2-enoic acid

C14H12N2O4S — CID 106383266

IUPAC(E)-3-[3-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(C(=O)NCc2csc(=O)[nH]2)c1
InChIInChI=1S/C14H12N2O4S/c17-12(18)5-4-9-2-1-3-10(6-9)13(19)15-7-11-8-21-14(20)16-11/h1-6,8H,7H2,(H,15,19)(H,16,20)(H,17,18)/b5-4+
InChIKeyOBIMWNKUAYRVGH-SNAWJCMRSA-N
MW304.33 g/mol
LogP1.46
Rot. Bonds5

About (E)-3-[3-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoyl]phenyl]prop-2-enoic acid

(E)-3-[3-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoyl]phenyl]prop-2-enoic acid (PubChem CID 106383266) has the molecular formula C14H12N2O4S and a molecular weight of 304.33 g/mol. Its IUPAC name is (E)-3-[3-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoyl]phenyl]prop-2-enoic acid
PubChem CID106383266
Molecular FormulaC14H12N2O4S
Molecular Weight304.33 g/mol
Exact Mass304.05
IUPAC Name(E)-3-[3-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(C(=O)NCc2csc(=O)[nH]2)c1
InChIInChI=1S/C14H12N2O4S/c17-12(18)5-4-9-2-1-3-10(6-9)13(19)15-7-11-8-21-14(20)16-11/h1-6,8H,7H2,(H,15,19)(H,16,20)(H,17,18)/b5-4+
InChIKeyOBIMWNKUAYRVGH-SNAWJCMRSA-N
XLogP1.46
TPSA99.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-carbamothioyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzamide
CID 106381453
3-[3-[(5-chlorothiophen-2-yl)methylcarbamoyl]phenyl]prop-2-enoic acid
CID 77033251
3-[3-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoyl]phenyl]prop-2-enoic acid
CID 76907244
(E)-3-[3-(2-methylpropylcarbamoyl)phenyl]prop-2-enoic acid
CID 94231050
3-chloro-4-hydroxy-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzamide
CID 103862828
2-amino-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]pyridine-4-carboxamide
CID 114181779
2,3-dimethyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]-1H-indole-5-carboxamide
CID 103775042
3-[3-(cyclopentylmethylcarbamoyl)phenyl]prop-2-enoic acid
CID 76906659
(E)-3-[3-(2-carbamoyloxyethylcarbamoyl)phenyl]prop-2-enoic acid
CID 83203653
3-hydroxy-4-methoxy-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzamide
CID 103862858
(E)-3-[3-(thian-2-ylmethylcarbamoyl)phenyl]prop-2-enoic acid
CID 80609823
3-[3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]phenyl]prop-2-enoic acid
CID 77061481

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoyl]phenyl]prop-2-enoic acid (CID 106383266) is (E)-3-[3-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoyl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cccc(C(=O)NCc2csc(=O)[nH]2)c1.
What is the InChIKey of (E)-3-[3-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoyl]phenyl]prop-2-enoic acid?
The InChIKey is OBIMWNKUAYRVGH-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H12N2O4S/c17-12(18)5-4-9-2-1-3-10(6-9)13(19)15-7-11-8-21-14(20)16-11/h1-6,8H,7H2,(H,15,19)(H,16,20)(H,17,18)/b5-4+.
What are the key properties of (E)-3-[3-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoyl]phenyl]prop-2-enoic acid?
(E)-3-[3-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoyl]phenyl]prop-2-enoic acid has a molecular weight of 304.33 g/mol, XLogP of 1.46, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 106383266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).