N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methoxybenzamide

C23H19N3O4S — CID 135745221

IUPACN-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NC(=S)Nc1ccc(O)c(-c2nc3ccc(C)cc3o2)c1
InChIInChI=1S/C23H19N3O4S/c1-13-7-9-17-20(11-13)30-22(25-17)16-12-14(8-10-18(16)27)24-23(31)26-21(28)15-5-3-4-6-19(15)29-2/h3-12,27H,1-2H3,(H2,24,26,28,31)
InChIKeyFYGVRMVHUCJSCC-UHFFFAOYSA-N
MW433.49 g/mol
LogP4.64
Rot. Bonds4

About N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methoxybenzamide

N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methoxybenzamide (PubChem CID 135745221) has the molecular formula C23H19N3O4S and a molecular weight of 433.49 g/mol. Its IUPAC name is N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methoxybenzamide
PubChem CID135745221
Molecular FormulaC23H19N3O4S
Molecular Weight433.49 g/mol
Exact Mass433.11
IUPAC NameN-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NC(=S)Nc1ccc(O)c(-c2nc3ccc(C)cc3o2)c1
InChIInChI=1S/C23H19N3O4S/c1-13-7-9-17-20(11-13)30-22(25-17)16-12-14(8-10-18(16)27)24-23(31)26-21(28)15-5-3-4-6-19(15)29-2/h3-12,27H,1-2H3,(H2,24,26,28,31)
InChIKeyFYGVRMVHUCJSCC-UHFFFAOYSA-N
XLogP4.64
TPSA96.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methoxybenzamide
CID 135775823
2-bromo-N-[[3-hydroxy-4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 135775696
4-bromo-N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 135775814
5-(4-bromophenyl)-N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]furan-2-carboxamide
CID 137066939
2-(2,4-dichlorophenoxy)-N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]propanamide
CID 3531681
4-fluoro-N-[[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 1336021
3-chloro-N-[[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 1496933
(E)-3-(2,4-dichlorophenyl)-N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide
CID 135775829
N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-2-methoxy-3-methylbenzamide
CID 135718121
N-[[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-4-bromo-3-methoxynaphthalene-2-carboxamide
CID 137066807
N-[[3-hydroxy-4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-phenylacetamide
CID 2237841
N-[[4-chloro-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-methylbenzamide
CID 2278771

Frequently Asked Questions

What is the IUPAC name of N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methoxybenzamide?
The IUPAC name of N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methoxybenzamide (CID 135745221) is N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methoxybenzamide.
What is the SMILES notation for N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methoxybenzamide?
The canonical SMILES for N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methoxybenzamide is COc1ccccc1C(=O)NC(=S)Nc1ccc(O)c(-c2nc3ccc(C)cc3o2)c1.
What is the InChIKey of N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methoxybenzamide?
The InChIKey is FYGVRMVHUCJSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O4S/c1-13-7-9-17-20(11-13)30-22(25-17)16-12-14(8-10-18(16)27)24-23(31)26-21(28)15-5-3-4-6-19(15)29-2/h3-12,27H,1-2H3,(H2,24,26,28,31).
What are the key properties of N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methoxybenzamide?
N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methoxybenzamide has a molecular weight of 433.49 g/mol, XLogP of 4.64, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-methoxybenzamide is sourced from PubChem (CID 135745221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).