3-[(4Z)-5-oxo-1-phenyl-4-(pyridin-3-ylmethylidene)imidazol-2-yl]sulfanylpropanoic acid

C18H15N3O3S — CID 53270271

IUPAC3-[(4Z)-5-oxo-1-phenyl-4-(pyridin-3-ylmethylidene)imidazol-2-yl]sulfanylpropanoic acid
SMILESO=C(O)CCSC1=N/C(=C\c2cccnc2)C(=O)N1c1ccccc1
InChIInChI=1S/C18H15N3O3S/c22-16(23)8-10-25-18-20-15(11-13-5-4-9-19-12-13)17(24)21(18)14-6-2-1-3-7-14/h1-7,9,11-12H,8,10H2,(H,22,23)/b15-11-
InChIKeyFNCDJXKECULZSO-PTNGSMBKSA-N
MW353.40 g/mol
LogP3.03
Rot. Bonds5

About 3-[(4Z)-5-oxo-1-phenyl-4-(pyridin-3-ylmethylidene)imidazol-2-yl]sulfanylpropanoic acid

3-[(4Z)-5-oxo-1-phenyl-4-(pyridin-3-ylmethylidene)imidazol-2-yl]sulfanylpropanoic acid (PubChem CID 53270271) has the molecular formula C18H15N3O3S and a molecular weight of 353.40 g/mol. Its IUPAC name is 3-[(4Z)-5-oxo-1-phenyl-4-(pyridin-3-ylmethylidene)imidazol-2-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[(4Z)-5-oxo-1-phenyl-4-(pyridin-3-ylmethylidene)imidazol-2-yl]sulfanylpropanoic acid
PubChem CID53270271
Molecular FormulaC18H15N3O3S
Molecular Weight353.40 g/mol
Exact Mass353.08
IUPAC Name3-[(4Z)-5-oxo-1-phenyl-4-(pyridin-3-ylmethylidene)imidazol-2-yl]sulfanylpropanoic acid
SMILESO=C(O)CCSC1=N/C(=C\c2cccnc2)C(=O)N1c1ccccc1
InChIInChI=1S/C18H15N3O3S/c22-16(23)8-10-25-18-20-15(11-13-5-4-9-19-12-13)17(24)21(18)14-6-2-1-3-7-14/h1-7,9,11-12H,8,10H2,(H,22,23)/b15-11-
InChIKeyFNCDJXKECULZSO-PTNGSMBKSA-N
XLogP3.03
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-2-(methylthio)-4-(3-pyridylmethylidene)-4,5-dihydro-1H-imidazol-5-one
CID 6364736
2-(Phenylimino)-5-(3-pyridinylmethylene)-1,3-thiazolidin-4-one
CID 135460418
(5Z)-2-(methylthio)-3-phenyl-5-(pyridin-3-ylmethylene)-3,5-dihydro-4H-imidazol-4-one
CID 12005049
7-[(N-ethyl-4-fluoroanilino)methyl]-2-methyl-3-pyridin-3-yl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 118010226
(3-fluorophenyl)(2-((pyridin-3-ylmethyl)thio)-4,5-dihydro-1H-imidazol-1-yl)methanone
CID 4163752
(2-fluorophenyl)(2-((pyridin-3-ylmethyl)thio)-4,5-dihydro-1H-imidazol-1-yl)methanone
CID 5199976
3-Methyl-2-(phenylimino)-5-(4-pyridinylmethylene)-1,3-thiazolidin-4-one
CID 6342914
(5Z)-2-anilino-5-(pyridin-3-ylmethylidene)-1,3-thiazol-4-one
CID 135547118
(5Z)-2-(ethylthio)-3-phenyl-5-(pyridin-3-ylmethylene)-3,5-dihydro-4H-imidazol-4-one
CID 12004751
3-Phenyl-2-(pyridin-3-ylmethylidenehydrazinylidene)-1,3-thiazolidin-4-one
CID 626531
(5Z)-3-methyl-2-phenylimino-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one
CID 5455866
2-(Phenylimino)-3-propyl-5-(4-pyridinylmethylene)-1,3-thiazolidin-4-one
CID 6342911

Frequently Asked Questions

What is the IUPAC name of 3-[(4Z)-5-oxo-1-phenyl-4-(pyridin-3-ylmethylidene)imidazol-2-yl]sulfanylpropanoic acid?
The IUPAC name of 3-[(4Z)-5-oxo-1-phenyl-4-(pyridin-3-ylmethylidene)imidazol-2-yl]sulfanylpropanoic acid (CID 53270271) is 3-[(4Z)-5-oxo-1-phenyl-4-(pyridin-3-ylmethylidene)imidazol-2-yl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[(4Z)-5-oxo-1-phenyl-4-(pyridin-3-ylmethylidene)imidazol-2-yl]sulfanylpropanoic acid?
The canonical SMILES for 3-[(4Z)-5-oxo-1-phenyl-4-(pyridin-3-ylmethylidene)imidazol-2-yl]sulfanylpropanoic acid is O=C(O)CCSC1=N/C(=C\c2cccnc2)C(=O)N1c1ccccc1.
What is the InChIKey of 3-[(4Z)-5-oxo-1-phenyl-4-(pyridin-3-ylmethylidene)imidazol-2-yl]sulfanylpropanoic acid?
The InChIKey is FNCDJXKECULZSO-PTNGSMBKSA-N. The full InChI is InChI=1S/C18H15N3O3S/c22-16(23)8-10-25-18-20-15(11-13-5-4-9-19-12-13)17(24)21(18)14-6-2-1-3-7-14/h1-7,9,11-12H,8,10H2,(H,22,23)/b15-11-.
What are the key properties of 3-[(4Z)-5-oxo-1-phenyl-4-(pyridin-3-ylmethylidene)imidazol-2-yl]sulfanylpropanoic acid?
3-[(4Z)-5-oxo-1-phenyl-4-(pyridin-3-ylmethylidene)imidazol-2-yl]sulfanylpropanoic acid has a molecular weight of 353.40 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4Z)-5-oxo-1-phenyl-4-(pyridin-3-ylmethylidene)imidazol-2-yl]sulfanylpropanoic acid is sourced from PubChem (CID 53270271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).