(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]prop-2-enamide

C25H19Cl2N3O4S2 — CID 17315773

IUPAC(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]prop-2-enamide
SMILESCOc1ccc(-c2csc(NC(=S)NC(=O)/C=C/c3ccc(-c4cc(Cl)cc(Cl)c4)o3)n2)cc1OC
InChIInChI=1S/C25H19Cl2N3O4S2/c1-32-21-6-3-14(11-22(21)33-2)19-13-36-25(28-19)30-24(35)29-23(31)8-5-18-4-7-20(34-18)15-9-16(26)12-17(27)10-15/h3-13H,1-2H3,(H2,28,29,30,31,35)/b8-5+
InChIKeyBHVNBUTVYJFRFW-VMPITWQZSA-N
MW560.48 g/mol
LogP6.92
Rot. Bonds7

About (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]prop-2-enamide

(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]prop-2-enamide (PubChem CID 17315773) has the molecular formula C25H19Cl2N3O4S2 and a molecular weight of 560.48 g/mol. Its IUPAC name is (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]prop-2-enamide
PubChem CID17315773
Molecular FormulaC25H19Cl2N3O4S2
Molecular Weight560.48 g/mol
Exact Mass559.02
IUPAC Name(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]prop-2-enamide
SMILESCOc1ccc(-c2csc(NC(=S)NC(=O)/C=C/c3ccc(-c4cc(Cl)cc(Cl)c4)o3)n2)cc1OC
InChIInChI=1S/C25H19Cl2N3O4S2/c1-32-21-6-3-14(11-22(21)33-2)19-13-36-25(28-19)30-24(35)29-23(31)8-5-18-4-7-20(34-18)15-9-16(26)12-17(27)10-15/h3-13H,1-2H3,(H2,28,29,30,31,35)/b8-5+
InChIKeyBHVNBUTVYJFRFW-VMPITWQZSA-N
XLogP6.92
TPSA85.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.48
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]prop-2-enamide with MolForge

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Related Compounds

3-[5-(4-chlorophenyl)furan-2-yl]-N-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)carbamothioyl]prop-2-enamide
CID 4288776
(E)-N-[[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17315767
(E)-N-[[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17315768
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]prop-2-enamide
CID 17114368
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]prop-2-enamide
CID 17114348
3,5-dichloro-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 5005400
N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-phenylprop-2-enamide
CID 3361890
N-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 3364759
N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide
CID 4659212
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]prop-2-enamide
CID 17115063
3-(4-chlorophenyl)-N-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamothioyl]prop-2-enamide
CID 4199760
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-methylphenyl)carbamothioyl]prop-2-enamide
CID 22779420

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]prop-2-enamide?
The IUPAC name of (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]prop-2-enamide (CID 17315773) is (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]prop-2-enamide?
The canonical SMILES for (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]prop-2-enamide is COc1ccc(-c2csc(NC(=S)NC(=O)/C=C/c3ccc(-c4cc(Cl)cc(Cl)c4)o3)n2)cc1OC.
What is the InChIKey of (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]prop-2-enamide?
The InChIKey is BHVNBUTVYJFRFW-VMPITWQZSA-N. The full InChI is InChI=1S/C25H19Cl2N3O4S2/c1-32-21-6-3-14(11-22(21)33-2)19-13-36-25(28-19)30-24(35)29-23(31)8-5-18-4-7-20(34-18)15-9-16(26)12-17(27)10-15/h3-13H,1-2H3,(H2,28,29,30,31,35)/b8-5+.
What are the key properties of (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]prop-2-enamide?
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]prop-2-enamide has a molecular weight of 560.48 g/mol, XLogP of 6.92, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]prop-2-enamide is sourced from PubChem (CID 17315773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).