N-[[(4-hydroxybenzoyl)amino]carbamothioyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide

C19H16N4O4S — CID 5191412

IUPACN-[[(4-hydroxybenzoyl)amino]carbamothioyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccccc2)c1C(=O)NC(=S)NNC(=O)c1ccc(O)cc1
InChIInChI=1S/C19H16N4O4S/c1-11-15(16(23-27-11)12-5-3-2-4-6-12)18(26)20-19(28)22-21-17(25)13-7-9-14(24)10-8-13/h2-10,24H,1H3,(H,21,25)(H2,20,22,26,28)
InChIKeyZFLQZBHEULRFKB-UHFFFAOYSA-N
MW396.43 g/mol
LogP2.30
Rot. Bonds3

About N-[[(4-hydroxybenzoyl)amino]carbamothioyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide

N-[[(4-hydroxybenzoyl)amino]carbamothioyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide (PubChem CID 5191412) has the molecular formula C19H16N4O4S and a molecular weight of 396.43 g/mol. Its IUPAC name is N-[[(4-hydroxybenzoyl)amino]carbamothioyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[[(4-hydroxybenzoyl)amino]carbamothioyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
PubChem CID5191412
Molecular FormulaC19H16N4O4S
Molecular Weight396.43 g/mol
Exact Mass396.09
IUPAC NameN-[[(4-hydroxybenzoyl)amino]carbamothioyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccccc2)c1C(=O)NC(=S)NNC(=O)c1ccc(O)cc1
InChIInChI=1S/C19H16N4O4S/c1-11-15(16(23-27-11)12-5-3-2-4-6-12)18(26)20-19(28)22-21-17(25)13-7-9-14(24)10-8-13/h2-10,24H,1H3,(H,21,25)(H2,20,22,26,28)
InChIKeyZFLQZBHEULRFKB-UHFFFAOYSA-N
XLogP2.30
TPSA116.49 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 52.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[N'-(5-Methyl-3-phenyl-isoxazole-4-carbonyl)-hydrazinocarbothioyl]-3-phenyl-acrylamide
CID 5898209
N-[N'-(5-Methyl-3-phenyl-isoxazole-4-carbonyl)-hydrazinocarbothioyl]-4-propoxy-benzamide
CID 1875260
4-Methoxy-N-[N'-(5-methyl-3-phenyl-isoxazole-4-carbonyl)-hydrazinocarbothioyl]-benzamide
CID 1879980
N-[[(2-hydroxybenzoyl)amino]carbamothioyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 1880649
N-[[(2,4-dihydroxybenzoyl)amino]carbamothioyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 1883073
3,4-Dimethoxy-N-[N'-(5-methyl-3-phenyl-isoxazole-4-carbonyl)-hydrazinocarbothioyl]-benzamide
CID 1884111
4-Bromo-N-[N'-(5-methyl-3-phenyl-isoxazole-4-carbonyl)-hydrazinocarbothioyl]-benzamide
CID 1884906
N'-(2-hydroxybenzoyl)-5-methyl-3-phenyl-1,2-oxazole-4-carbohydrazide
CID 7535141
(E)-3-(4-Methoxy-phenyl)-N-[N'-(5-methyl-3-phenyl-isoxazole-4-carbonyl)-hydrazinocarbothioyl]-acrylamide
CID 1875884
4-Fluoro-N-[N'-(5-methyl-3-phenyl-isoxazole-4-carbonyl)-hydrazinocarbothioyl]-benzamide
CID 1881105
(2E)-3-(4-fluorophenyl)-N-({2-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)carbonyl]hydrazinyl}carbonothioyl)prop-2-enamide
CID 1995057
3-(4-fluorophenyl)-N-[[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]carbamothioyl]prop-2-enamide
CID 3658184

Frequently Asked Questions

What is the IUPAC name of N-[[(4-hydroxybenzoyl)amino]carbamothioyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[[(4-hydroxybenzoyl)amino]carbamothioyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide (CID 5191412) is N-[[(4-hydroxybenzoyl)amino]carbamothioyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[[(4-hydroxybenzoyl)amino]carbamothioyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[[(4-hydroxybenzoyl)amino]carbamothioyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide is Cc1onc(-c2ccccc2)c1C(=O)NC(=S)NNC(=O)c1ccc(O)cc1.
What is the InChIKey of N-[[(4-hydroxybenzoyl)amino]carbamothioyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide?
The InChIKey is ZFLQZBHEULRFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O4S/c1-11-15(16(23-27-11)12-5-3-2-4-6-12)18(26)20-19(28)22-21-17(25)13-7-9-14(24)10-8-13/h2-10,24H,1H3,(H,21,25)(H2,20,22,26,28).
What are the key properties of N-[[(4-hydroxybenzoyl)amino]carbamothioyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide?
N-[[(4-hydroxybenzoyl)amino]carbamothioyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide has a molecular weight of 396.43 g/mol, XLogP of 2.30, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4-hydroxybenzoyl)amino]carbamothioyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 5191412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).