(E)-3-[2-(pyridine-3-carbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid

C12H9N3O3S — CID 109374911

IUPAC(E)-3-[2-(pyridine-3-carbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cnc(NC(=O)c2cccnc2)s1
InChIInChI=1S/C12H9N3O3S/c16-10(17)4-3-9-7-14-12(19-9)15-11(18)8-2-1-5-13-6-8/h1-7H,(H,16,17)(H,14,15,18)/b4-3+
InChIKeyLMTFMGSYBVIXRP-ONEGZZNKSA-N
MW275.29 g/mol
LogP1.89
Rot. Bonds4

About (E)-3-[2-(pyridine-3-carbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid

(E)-3-[2-(pyridine-3-carbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid (PubChem CID 109374911) has the molecular formula C12H9N3O3S and a molecular weight of 275.29 g/mol. Its IUPAC name is (E)-3-[2-(pyridine-3-carbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(pyridine-3-carbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid
PubChem CID109374911
Molecular FormulaC12H9N3O3S
Molecular Weight275.29 g/mol
Exact Mass275.04
IUPAC Name(E)-3-[2-(pyridine-3-carbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cnc(NC(=O)c2cccnc2)s1
InChIInChI=1S/C12H9N3O3S/c16-10(17)4-3-9-7-14-12(19-9)15-11(18)8-2-1-5-13-6-8/h1-7H,(H,16,17)(H,14,15,18)/b4-3+
InChIKeyLMTFMGSYBVIXRP-ONEGZZNKSA-N
XLogP1.89
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.29
LogP ≤ 51.89
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

3-[2-[(3-methoxybenzoyl)amino]-1,3-thiazol-5-yl]prop-2-enoic acid
CID 76907447
3-[2-[(4-chlorobenzoyl)amino]-1,3-thiazol-5-yl]prop-2-enoic acid
CID 76907794
N-[5-(methylamino)-1,3-thiazol-2-yl]pyridine-3-carboxamide
CID 71416829
3-[2-[(2-phenoxyacetyl)amino]-1,3-thiazol-5-yl]prop-2-enoic acid
CID 76907671
N-(5-ethenyl-1,3-thiazol-2-yl)benzamide
CID 123927377
(E)-3-[2-(methoxycarbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid
CID 82239051
3-[2-[(1-cyclopropylpyrrole-2-carbonyl)amino]-1,3-thiazol-5-yl]prop-2-enoic acid
CID 76907533
3-[2-[(4-chloro-2-fluorobenzoyl)amino]-1,3-thiazol-5-yl]prop-2-enoic acid
CID 76907360
3-[2-(cyclopentanecarbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid
CID 54971231
3-[2-(pyrrolidine-1-carbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid
CID 79155683
3-[2-(propan-2-ylcarbamoylamino)-1,3-thiazol-5-yl]prop-2-enoic acid
CID 54971183
3-[4-methyl-3-(pyridine-3-carbonylamino)phenyl]prop-2-enoic acid
CID 76907410

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(pyridine-3-carbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(pyridine-3-carbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid (CID 109374911) is (E)-3-[2-(pyridine-3-carbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(pyridine-3-carbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(pyridine-3-carbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid is O=C(O)/C=C/c1cnc(NC(=O)c2cccnc2)s1.
What is the InChIKey of (E)-3-[2-(pyridine-3-carbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid?
The InChIKey is LMTFMGSYBVIXRP-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H9N3O3S/c16-10(17)4-3-9-7-14-12(19-9)15-11(18)8-2-1-5-13-6-8/h1-7H,(H,16,17)(H,14,15,18)/b4-3+.
What are the key properties of (E)-3-[2-(pyridine-3-carbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid?
(E)-3-[2-(pyridine-3-carbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid has a molecular weight of 275.29 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(pyridine-3-carbonylamino)-1,3-thiazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 109374911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).