(E)-3-(4-chlorophenyl)-N-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide

C25H20ClN3O2S — CID 17104460

IUPAC(E)-3-(4-chlorophenyl)-N-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide
SMILESCc1ccc2oc(-c3ccc(C)c(NC(=S)NC(=O)/C=C/c4ccc(Cl)cc4)c3)nc2c1
InChIInChI=1S/C25H20ClN3O2S/c1-15-3-11-22-21(13-15)27-24(31-22)18-8-4-16(2)20(14-18)28-25(32)29-23(30)12-7-17-5-9-19(26)10-6-17/h3-14H,1-2H3,(H2,28,29,30,32)/b12-7+
InChIKeyBTYOPKHZXISSDX-KPKJPENVSA-N
MW461.97 g/mol
LogP6.29
Rot. Bonds4

About (E)-3-(4-chlorophenyl)-N-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide

(E)-3-(4-chlorophenyl)-N-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide (PubChem CID 17104460) has the molecular formula C25H20ClN3O2S and a molecular weight of 461.97 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-N-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-N-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide
PubChem CID17104460
Molecular FormulaC25H20ClN3O2S
Molecular Weight461.97 g/mol
Exact Mass461.10
IUPAC Name(E)-3-(4-chlorophenyl)-N-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide
SMILESCc1ccc2oc(-c3ccc(C)c(NC(=S)NC(=O)/C=C/c4ccc(Cl)cc4)c3)nc2c1
InChIInChI=1S/C25H20ClN3O2S/c1-15-3-11-22-21(13-15)27-24(31-22)18-8-4-16(2)20(14-18)28-25(32)29-23(30)12-7-17-5-9-19(26)10-6-17/h3-14H,1-2H3,(H2,28,29,30,32)/b12-7+
InChIKeyBTYOPKHZXISSDX-KPKJPENVSA-N
XLogP6.29
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.97
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
CID 3882509
(E)-N-[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 6241853
3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide
CID 3547133
N-[(5-chloro-2-methylphenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 4937704
N-[[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3,5-dimethylbenzamide
CID 22782453
(E)-N-[(5-chloro-2-methylphenyl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
CID 17195740
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[[5-(5-ethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]prop-2-enamide
CID 17315650
N-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-4-propan-2-ylbenzamide
CID 17104455
(E)-N-[[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
CID 28873736
(E)-3-(4-chlorophenyl)-N-[(2-hydroxy-4-methylphenyl)carbamothioyl]prop-2-enamide
CID 884929
3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[2-methyl-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide
CID 3562880
3-chloro-4-ethoxy-N-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 17114979

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-N-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-chlorophenyl)-N-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide (CID 17104460) is (E)-3-(4-chlorophenyl)-N-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-N-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-chlorophenyl)-N-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide is Cc1ccc2oc(-c3ccc(C)c(NC(=S)NC(=O)/C=C/c4ccc(Cl)cc4)c3)nc2c1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-N-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide?
The InChIKey is BTYOPKHZXISSDX-KPKJPENVSA-N. The full InChI is InChI=1S/C25H20ClN3O2S/c1-15-3-11-22-21(13-15)27-24(31-22)18-8-4-16(2)20(14-18)28-25(32)29-23(30)12-7-17-5-9-19(26)10-6-17/h3-14H,1-2H3,(H2,28,29,30,32)/b12-7+.
What are the key properties of (E)-3-(4-chlorophenyl)-N-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide?
(E)-3-(4-chlorophenyl)-N-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide has a molecular weight of 461.97 g/mol, XLogP of 6.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-N-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide is sourced from PubChem (CID 17104460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).