(E)-N-[[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide

C23H16ClN3O3S — CID 2187119

IUPAC(E)-N-[[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)cc1)NC(=S)Nc1ccc(-c2nc3ccccc3o2)c(O)c1
InChIInChI=1S/C23H16ClN3O3S/c24-15-8-5-14(6-9-15)7-12-21(29)27-23(31)25-16-10-11-17(19(28)13-16)22-26-18-3-1-2-4-20(18)30-22/h1-13,28H,(H2,25,27,29,31)/b12-7+
InChIKeyLJVQFCWLBBYZHF-KPKJPENVSA-N
MW449.92 g/mol
LogP5.38
Rot. Bonds4

About (E)-N-[[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide

(E)-N-[[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide (PubChem CID 2187119) has the molecular formula C23H16ClN3O3S and a molecular weight of 449.92 g/mol. Its IUPAC name is (E)-N-[[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
PubChem CID2187119
Molecular FormulaC23H16ClN3O3S
Molecular Weight449.92 g/mol
Exact Mass449.06
IUPAC Name(E)-N-[[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)cc1)NC(=S)Nc1ccc(-c2nc3ccccc3o2)c(O)c1
InChIInChI=1S/C23H16ClN3O3S/c24-15-8-5-14(6-9-15)7-12-21(29)27-23(31)25-16-10-11-17(19(28)13-16)22-26-18-3-1-2-4-20(18)30-22/h1-13,28H,(H2,25,27,29,31)/b12-7+
InChIKeyLJVQFCWLBBYZHF-KPKJPENVSA-N
XLogP5.38
TPSA87.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.92
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
CID 2903862
(E)-N-[[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 137153635
(E)-N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 135775908
3-(4-chlorophenyl)-N-(dibenzofuran-3-ylcarbamothioyl)prop-2-enamide
CID 4511402
(E)-3-(4-chlorophenyl)-N-(naphthalen-2-ylcarbamothioyl)prop-2-enamide
CID 17232261
N-[[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-2-phenoxyacetamide
CID 1207653
(E)-N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3-phenylprop-2-enamide
CID 135718113
(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[[3-hydroxy-4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide
CID 137066842
N-[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-3-(furan-2-yl)prop-2-enamide
CID 171138075
2,5-dichloro-N-[[4-(5-chloro-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]benzamide
CID 135775787
(E)-3-(2,4-dichlorophenyl)-N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide
CID 135775829
N-[[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3,5-dimethoxybenzamide
CID 1345433

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide (CID 2187119) is (E)-N-[[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide is O=C(/C=C/c1ccc(Cl)cc1)NC(=S)Nc1ccc(-c2nc3ccccc3o2)c(O)c1.
What is the InChIKey of (E)-N-[[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide?
The InChIKey is LJVQFCWLBBYZHF-KPKJPENVSA-N. The full InChI is InChI=1S/C23H16ClN3O3S/c24-15-8-5-14(6-9-15)7-12-21(29)27-23(31)25-16-10-11-17(19(28)13-16)22-26-18-3-1-2-4-20(18)30-22/h1-13,28H,(H2,25,27,29,31)/b12-7+.
What are the key properties of (E)-N-[[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide?
(E)-N-[[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide has a molecular weight of 449.92 g/mol, XLogP of 5.38, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide is sourced from PubChem (CID 2187119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).