(E)-N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide

C26H22ClN3O3S — CID 135775908

IUPAC(E)-N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
SMILESCC(C)c1ccc(/C=C/C(=O)NC(=S)Nc2ccc(O)c(-c3nc4cc(Cl)ccc4o3)c2)cc1
InChIInChI=1S/C26H22ClN3O3S/c1-15(2)17-6-3-16(4-7-17)5-12-24(32)30-26(34)28-19-9-10-22(31)20(14-19)25-29-21-13-18(27)8-11-23(21)33-25/h3-15,31H,1-2H3,(H2,28,30,32,34)/b12-5+
InChIKeyHNMRTDRTILAQLO-LFYBBSHMSA-N
MW492.00 g/mol
LogP6.50
Rot. Bonds5

About (E)-N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide

(E)-N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide (PubChem CID 135775908) has the molecular formula C26H22ClN3O3S and a molecular weight of 492.00 g/mol. Its IUPAC name is (E)-N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
PubChem CID135775908
Molecular FormulaC26H22ClN3O3S
Molecular Weight492.00 g/mol
Exact Mass491.11
IUPAC Name(E)-N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
SMILESCC(C)c1ccc(/C=C/C(=O)NC(=S)Nc2ccc(O)c(-c3nc4cc(Cl)ccc4o3)c2)cc1
InChIInChI=1S/C26H22ClN3O3S/c1-15(2)17-6-3-16(4-7-17)5-12-24(32)30-26(34)28-19-9-10-22(31)20(14-19)25-29-21-13-18(27)8-11-23(21)33-25/h3-15,31H,1-2H3,(H2,28,30,32,34)/b12-5+
InChIKeyHNMRTDRTILAQLO-LFYBBSHMSA-N
XLogP6.50
TPSA87.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.00
LogP ≤ 56.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[[3-(5-ethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3-phenylprop-2-enamide
CID 135718113
(E)-N-[[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
CID 2187119
N-[[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
CID 2903862
3-[5-(4-chlorophenyl)furan-2-yl]-N-[[4-chloro-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide
CID 4694937
(E)-N-[[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
CID 28873736
(E)-N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 6169879
(E)-3-(2,4-dichlorophenyl)-N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide
CID 135775829
4-chloro-2-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenol
CID 135760691
3-chloro-N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-4-methylbenzamide
CID 135718120
(E)-N-[[4-chloro-3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
CID 21170970
(E)-N-[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 6255396
(E)-N-[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 54858944

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide (CID 135775908) is (E)-N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide is CC(C)c1ccc(/C=C/C(=O)NC(=S)Nc2ccc(O)c(-c3nc4cc(Cl)ccc4o3)c2)cc1.
What is the InChIKey of (E)-N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?
The InChIKey is HNMRTDRTILAQLO-LFYBBSHMSA-N. The full InChI is InChI=1S/C26H22ClN3O3S/c1-15(2)17-6-3-16(4-7-17)5-12-24(32)30-26(34)28-19-9-10-22(31)20(14-19)25-29-21-13-18(27)8-11-23(21)33-25/h3-15,31H,1-2H3,(H2,28,30,32,34)/b12-5+.
What are the key properties of (E)-N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?
(E)-N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide has a molecular weight of 492.00 g/mol, XLogP of 6.50, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[3-(5-chloro-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide is sourced from PubChem (CID 135775908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).