N-[[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3,5-dimethoxybenzamide

C23H19N3O5S — CID 1345433

IUPACN-[[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4o3)c(O)c2)c1
InChIInChI=1S/C23H19N3O5S/c1-29-15-9-13(10-16(12-15)30-2)21(28)26-23(32)24-14-7-8-17(19(27)11-14)22-25-18-5-3-4-6-20(18)31-22/h3-12,27H,1-2H3,(H2,24,26,28,32)
InChIKeyPMAPKMLVPFOJSU-UHFFFAOYSA-N
MW449.49 g/mol
LogP4.34
Rot. Bonds5

About N-[[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3,5-dimethoxybenzamide

N-[[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3,5-dimethoxybenzamide (PubChem CID 1345433) has the molecular formula C23H19N3O5S and a molecular weight of 449.49 g/mol. Its IUPAC name is N-[[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3,5-dimethoxybenzamide
PubChem CID1345433
Molecular FormulaC23H19N3O5S
Molecular Weight449.49 g/mol
Exact Mass449.10
IUPAC NameN-[[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4o3)c(O)c2)c1
InChIInChI=1S/C23H19N3O5S/c1-29-15-9-13(10-16(12-15)30-2)21(28)26-23(32)24-14-7-8-17(19(27)11-14)22-25-18-5-3-4-6-20(18)31-22/h3-12,27H,1-2H3,(H2,24,26,28,32)
InChIKeyPMAPKMLVPFOJSU-UHFFFAOYSA-N
XLogP4.34
TPSA105.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3,5-dimethoxybenzamide
CID 3411056
N-[[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-2-phenoxyacetamide
CID 1207653
N-[[2-(2-chloro-5-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3,5-dimethoxybenzamide
CID 43914063
N-[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-4-methylbenzamide
CID 739837
N-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3,5-dimethylbenzamide
CID 19631064
N-[[4-(5-chloro-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3-phenylmethoxybenzamide
CID 137066900
N-[[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 137118481
N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 135718019
N-[[3-hydroxy-4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-propoxybenzamide
CID 135717959
N-[[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-4-bromo-3-methoxynaphthalene-2-carboxamide
CID 137066807
N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]-3,5-dimethoxybenzamide
CID 1015782
3,5-dimethoxy-N-[[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]benzamide
CID 1207670

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3,5-dimethoxybenzamide?
The IUPAC name of N-[[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3,5-dimethoxybenzamide (CID 1345433) is N-[[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3,5-dimethoxybenzamide.
What is the SMILES notation for N-[[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3,5-dimethoxybenzamide?
The canonical SMILES for N-[[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3,5-dimethoxybenzamide is COc1cc(OC)cc(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4o3)c(O)c2)c1.
What is the InChIKey of N-[[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3,5-dimethoxybenzamide?
The InChIKey is PMAPKMLVPFOJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O5S/c1-29-15-9-13(10-16(12-15)30-2)21(28)26-23(32)24-14-7-8-17(19(27)11-14)22-25-18-5-3-4-6-20(18)31-22/h3-12,27H,1-2H3,(H2,24,26,28,32).
What are the key properties of N-[[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3,5-dimethoxybenzamide?
N-[[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3,5-dimethoxybenzamide has a molecular weight of 449.49 g/mol, XLogP of 4.34, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3,5-dimethoxybenzamide is sourced from PubChem (CID 1345433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).