(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]prop-2-enamide

C31H25Cl2N3O3S — CID 17315148

IUPAC(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]prop-2-enamide
SMILESCC(C)c1ccc2oc(-c3ccc(CNC(=S)NC(=O)/C=C/c4ccc(-c5ccc(Cl)cc5Cl)o4)cc3)nc2c1
InChIInChI=1S/C31H25Cl2N3O3S/c1-18(2)21-7-12-28-26(15-21)35-30(39-28)20-5-3-19(4-6-20)17-34-31(40)36-29(37)14-10-23-9-13-27(38-23)24-11-8-22(32)16-25(24)33/h3-16,18H,17H2,1-2H3,(H2,34,36,37,40)/b14-10+
InChIKeyWHTNNAXQJRKKBB-GXDHUFHOSA-N
MW590.53 g/mol
LogP8.39
Rot. Bonds7

About (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]prop-2-enamide

(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]prop-2-enamide (PubChem CID 17315148) has the molecular formula C31H25Cl2N3O3S and a molecular weight of 590.53 g/mol. Its IUPAC name is (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]prop-2-enamide
PubChem CID17315148
Molecular FormulaC31H25Cl2N3O3S
Molecular Weight590.53 g/mol
Exact Mass589.10
IUPAC Name(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]prop-2-enamide
SMILESCC(C)c1ccc2oc(-c3ccc(CNC(=S)NC(=O)/C=C/c4ccc(-c5ccc(Cl)cc5Cl)o4)cc3)nc2c1
InChIInChI=1S/C31H25Cl2N3O3S/c1-18(2)21-7-12-28-26(15-21)35-30(39-28)20-5-3-19(4-6-20)17-34-31(40)36-29(37)14-10-23-9-13-27(38-23)24-11-8-22(32)16-25(24)33/h3-16,18H,17H2,1-2H3,(H2,34,36,37,40)/b14-10+
InChIKeyWHTNNAXQJRKKBB-GXDHUFHOSA-N
XLogP8.39
TPSA80.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.53
LogP ≤ 58.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]prop-2-enamide with MolForge

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Related Compounds

(E)-3-(furan-2-yl)-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]prop-2-enamide
CID 17103163
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
5-chloro-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]naphthalene-1-carboxamide
CID 17114047
(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-(pyridin-3-ylmethylcarbamothioyl)prop-2-enamide
CID 22779611
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide
CID 21169902
2-methyl-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]benzamide
CID 17102989
5-(3,4-dimethylphenyl)-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]furan-2-carboxamide
CID 3558241
3-[5-(4-chlorophenyl)furan-2-yl]-N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide
CID 4590828
N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]furan-2-carboxamide
CID 2979560
(E)-N-[[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17315137
(E)-N-[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17318879
3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide
CID 5090599

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]prop-2-enamide?
The IUPAC name of (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]prop-2-enamide (CID 17315148) is (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]prop-2-enamide?
The canonical SMILES for (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]prop-2-enamide is CC(C)c1ccc2oc(-c3ccc(CNC(=S)NC(=O)/C=C/c4ccc(-c5ccc(Cl)cc5Cl)o4)cc3)nc2c1.
What is the InChIKey of (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]prop-2-enamide?
The InChIKey is WHTNNAXQJRKKBB-GXDHUFHOSA-N. The full InChI is InChI=1S/C31H25Cl2N3O3S/c1-18(2)21-7-12-28-26(15-21)35-30(39-28)20-5-3-19(4-6-20)17-34-31(40)36-29(37)14-10-23-9-13-27(38-23)24-11-8-22(32)16-25(24)33/h3-16,18H,17H2,1-2H3,(H2,34,36,37,40)/b14-10+.
What are the key properties of (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]prop-2-enamide?
(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]prop-2-enamide has a molecular weight of 590.53 g/mol, XLogP of 8.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[[4-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]prop-2-enamide is sourced from PubChem (CID 17315148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).