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

C27H19N3O4S — CID 137153635

IUPAC(E)-N-[[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(-c2ccccc2)o1)NC(=S)Nc1ccc(-c2nc3ccccc3o2)c(O)c1
InChIInChI=1S/C27H19N3O4S/c31-22-16-18(10-13-20(22)26-29-21-8-4-5-9-24(21)34-26)28-27(35)30-25(32)15-12-19-11-14-23(33-19)17-6-2-1-3-7-17/h1-16,31H,(H2,28,30,32,35)/b15-12+
InChIKeyWLGHDNJPMBPWSW-NTCAYCPXSA-N
MW481.53 g/mol
LogP5.99
Rot. Bonds5

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

(E)-N-[[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide (PubChem CID 137153635) has the molecular formula C27H19N3O4S and a molecular weight of 481.53 g/mol. Its IUPAC name is (E)-N-[[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
PubChem CID137153635
Molecular FormulaC27H19N3O4S
Molecular Weight481.53 g/mol
Exact Mass481.11
IUPAC Name(E)-N-[[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(-c2ccccc2)o1)NC(=S)Nc1ccc(-c2nc3ccccc3o2)c(O)c1
InChIInChI=1S/C27H19N3O4S/c31-22-16-18(10-13-20(22)26-29-21-8-4-5-9-24(21)34-26)28-27(35)30-25(32)15-12-19-11-14-23(33-19)17-6-2-1-3-7-17/h1-16,31H,(H2,28,30,32,35)/b15-12+
InChIKeyWLGHDNJPMBPWSW-NTCAYCPXSA-N
XLogP5.99
TPSA100.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.53
LogP ≤ 55.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

(E)-N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 17336319
(E)-N-[[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 17274529
(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
(E)-3-(5-phenylfuran-2-yl)-N-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamothioyl]prop-2-enamide
CID 17313285
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[[2-(4-phenylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide
CID 17316670
(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
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)carbamothioyl]prop-2-enamide
CID 17316598
N-[[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-2-phenoxyacetamide
CID 1207653
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide
CID 21169500
(Z)-N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 2202149
N-[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-3-(furan-2-yl)prop-2-enamide
CID 171138075

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-[[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide (CID 137153635) is (E)-N-[[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide is O=C(/C=C/c1ccc(-c2ccccc2)o1)NC(=S)Nc1ccc(-c2nc3ccccc3o2)c(O)c1.
What is the InChIKey of (E)-N-[[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide?
The InChIKey is WLGHDNJPMBPWSW-NTCAYCPXSA-N. The full InChI is InChI=1S/C27H19N3O4S/c31-22-16-18(10-13-20(22)26-29-21-8-4-5-9-24(21)34-26)28-27(35)30-25(32)15-12-19-11-14-23(33-19)17-6-2-1-3-7-17/h1-16,31H,(H2,28,30,32,35)/b15-12+.
What are the key properties of (E)-N-[[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide?
(E)-N-[[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide has a molecular weight of 481.53 g/mol, XLogP of 5.99, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[4-(1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide is sourced from PubChem (CID 137153635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).