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

C25H19Cl2N3O2S — CID 17115140

IUPAC(E)-3-(2,4-dichlorophenyl)-N-[[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide
SMILESCc1cc(C)cc(-c2nc3cc(NC(=S)NC(=O)/C=C/c4ccc(Cl)cc4Cl)ccc3o2)c1
InChIInChI=1S/C25H19Cl2N3O2S/c1-14-9-15(2)11-17(10-14)24-29-21-13-19(6-7-22(21)32-24)28-25(33)30-23(31)8-4-16-3-5-18(26)12-20(16)27/h3-13H,1-2H3,(H2,28,30,31,33)/b8-4+
InChIKeyJVTAKPFHOLTIRO-XBXARRHUSA-N
MW496.42 g/mol
LogP6.94
Rot. Bonds4

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

(E)-3-(2,4-dichlorophenyl)-N-[[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide (PubChem CID 17115140) has the molecular formula C25H19Cl2N3O2S and a molecular weight of 496.42 g/mol. Its IUPAC name is (E)-3-(2,4-dichlorophenyl)-N-[[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,4-dichlorophenyl)-N-[[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide
PubChem CID17115140
Molecular FormulaC25H19Cl2N3O2S
Molecular Weight496.42 g/mol
Exact Mass495.06
IUPAC Name(E)-3-(2,4-dichlorophenyl)-N-[[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide
SMILESCc1cc(C)cc(-c2nc3cc(NC(=S)NC(=O)/C=C/c4ccc(Cl)cc4Cl)ccc3o2)c1
InChIInChI=1S/C25H19Cl2N3O2S/c1-14-9-15(2)11-17(10-14)24-29-21-13-19(6-7-22(21)32-24)28-25(33)30-23(31)8-4-16-3-5-18(26)12-20(16)27/h3-13H,1-2H3,(H2,28,30,31,33)/b8-4+
InChIKeyJVTAKPFHOLTIRO-XBXARRHUSA-N
XLogP6.94
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.42
LogP ≤ 56.94
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

(E)-3-(2,4-dichlorophenyl)-N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide
CID 135775829
(E)-N-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide
CID 98095552
3,4-dichloro-N-[[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 17104608
(E)-3-(2,4-dichlorophenyl)-N-[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]prop-2-enamide
CID 6153578
(E)-3-(2,4-dichlorophenyl)-N-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)prop-2-enamide
CID 2275096
3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide
CID 4574364
N-[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-3-(2,4-dichlorophenyl)prop-2-enamide
CID 5010027
2-(4-chlorophenyl)sulfanyl-N-[[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]acetamide
CID 23938457
3-(2,4-dichlorophenyl)-N-[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide
CID 3312765
(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)-3-(4-chlorophenyl)-N-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide
CID 17104460
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide
CID 21169197

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,4-dichlorophenyl)-N-[[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide?
The IUPAC name of (E)-3-(2,4-dichlorophenyl)-N-[[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide (CID 17115140) is (E)-3-(2,4-dichlorophenyl)-N-[[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2,4-dichlorophenyl)-N-[[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2,4-dichlorophenyl)-N-[[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide is Cc1cc(C)cc(-c2nc3cc(NC(=S)NC(=O)/C=C/c4ccc(Cl)cc4Cl)ccc3o2)c1.
What is the InChIKey of (E)-3-(2,4-dichlorophenyl)-N-[[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide?
The InChIKey is JVTAKPFHOLTIRO-XBXARRHUSA-N. The full InChI is InChI=1S/C25H19Cl2N3O2S/c1-14-9-15(2)11-17(10-14)24-29-21-13-19(6-7-22(21)32-24)28-25(33)30-23(31)8-4-16-3-5-18(26)12-20(16)27/h3-13H,1-2H3,(H2,28,30,31,33)/b8-4+.
What are the key properties of (E)-3-(2,4-dichlorophenyl)-N-[[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide?
(E)-3-(2,4-dichlorophenyl)-N-[[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide has a molecular weight of 496.42 g/mol, XLogP of 6.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,4-dichlorophenyl)-N-[[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide is sourced from PubChem (CID 17115140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).