3-[2-[(3-methoxybenzoyl)amino]-1,3-thiazol-5-yl]prop-2-enoic acid

C14H12N2O4S — CID 76907447

IUPAC3-[2-[(3-methoxybenzoyl)amino]-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCOc1cccc(C(=O)Nc2ncc(C=CC(=O)O)s2)c1
InChIInChI=1S/C14H12N2O4S/c1-20-10-4-2-3-9(7-10)13(19)16-14-15-8-11(21-14)5-6-12(17)18/h2-8H,1H3,(H,17,18)(H,15,16,19)
InChIKeyKVBJIEZOLNNGQL-UHFFFAOYSA-N
MW304.33 g/mol
LogP2.50
Rot. Bonds5

About 3-[2-[(3-methoxybenzoyl)amino]-1,3-thiazol-5-yl]prop-2-enoic acid

3-[2-[(3-methoxybenzoyl)amino]-1,3-thiazol-5-yl]prop-2-enoic acid (PubChem CID 76907447) has the molecular formula C14H12N2O4S and a molecular weight of 304.33 g/mol. Its IUPAC name is 3-[2-[(3-methoxybenzoyl)amino]-1,3-thiazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[(3-methoxybenzoyl)amino]-1,3-thiazol-5-yl]prop-2-enoic acid
PubChem CID76907447
Molecular FormulaC14H12N2O4S
Molecular Weight304.33 g/mol
Exact Mass304.05
IUPAC Name3-[2-[(3-methoxybenzoyl)amino]-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESCOc1cccc(C(=O)Nc2ncc(C=CC(=O)O)s2)c1
InChIInChI=1S/C14H12N2O4S/c1-20-10-4-2-3-9(7-10)13(19)16-14-15-8-11(21-14)5-6-12(17)18/h2-8H,1H3,(H,17,18)(H,15,16,19)
InChIKeyKVBJIEZOLNNGQL-UHFFFAOYSA-N
XLogP2.50
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-(pyridine-3-carbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid
CID 109374911
N-(5-benzyl-1,3-thiazol-2-yl)-3-methoxybenzamide
CID 37035111
(E)-3-[2-(methoxycarbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82239051
3-[2-[(4-chlorobenzoyl)amino]-1,3-thiazol-5-yl]prop-2-enoic acid
CID 76907794
3-[2-[(4-cyanobenzoyl)amino]-1,3-thiazol-5-yl]prop-2-enoic acid
CID 76907763
3-methoxy-N-(5-pyridin-2-yl-1,3-thiazol-2-yl)benzamide
CID 167856541
3-[2-[(2-phenoxyacetyl)amino]-1,3-thiazol-5-yl]prop-2-enoic acid
CID 76907671
3-methoxy-N-[5-(2-phenylethenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 3695224
(E)-3-[2-[[2-(2-methoxyethoxy)acetyl]amino]-1,3-thiazol-5-yl]prop-2-enoic acid
CID 114032024
3-methoxy-N-(2-methyl-3-oxo-1,2,4-thiadiazol-5-yl)benzamide
CID 15178554
3-[2-[(4-chloro-2-fluorobenzoyl)amino]-1,3-thiazol-5-yl]prop-2-enoic acid
CID 76907360
(E)-3-[2-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]-1,3-thiazol-5-yl]prop-2-enoic acid
CID 112603830

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3-methoxybenzoyl)amino]-1,3-thiazol-5-yl]prop-2-enoic acid?
The IUPAC name of 3-[2-[(3-methoxybenzoyl)amino]-1,3-thiazol-5-yl]prop-2-enoic acid (CID 76907447) is 3-[2-[(3-methoxybenzoyl)amino]-1,3-thiazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-[(3-methoxybenzoyl)amino]-1,3-thiazol-5-yl]prop-2-enoic acid?
The canonical SMILES for 3-[2-[(3-methoxybenzoyl)amino]-1,3-thiazol-5-yl]prop-2-enoic acid is COc1cccc(C(=O)Nc2ncc(C=CC(=O)O)s2)c1.
What is the InChIKey of 3-[2-[(3-methoxybenzoyl)amino]-1,3-thiazol-5-yl]prop-2-enoic acid?
The InChIKey is KVBJIEZOLNNGQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O4S/c1-20-10-4-2-3-9(7-10)13(19)16-14-15-8-11(21-14)5-6-12(17)18/h2-8H,1H3,(H,17,18)(H,15,16,19).
What are the key properties of 3-[2-[(3-methoxybenzoyl)amino]-1,3-thiazol-5-yl]prop-2-enoic acid?
3-[2-[(3-methoxybenzoyl)amino]-1,3-thiazol-5-yl]prop-2-enoic acid has a molecular weight of 304.33 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3-methoxybenzoyl)amino]-1,3-thiazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 76907447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).