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

C19H17N3O4S2 — CID 2294485

IUPAC(E)-N-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
SMILESCOc1ccc(-c2csc(NC(=S)NC(=O)/C=C/c3ccco3)n2)cc1OC
InChIInChI=1S/C19H17N3O4S2/c1-24-15-7-5-12(10-16(15)25-2)14-11-28-19(20-14)22-18(27)21-17(23)8-6-13-4-3-9-26-13/h3-11H,1-2H3,(H2,20,21,22,23,27)/b8-6+
InChIKeyWEOKDHLYLYEXAL-SOFGYWHQSA-N
MW415.50 g/mol
LogP3.95
Rot. Bonds6

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

(E)-N-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide (PubChem CID 2294485) has the molecular formula C19H17N3O4S2 and a molecular weight of 415.50 g/mol. Its IUPAC name is (E)-N-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
PubChem CID2294485
Molecular FormulaC19H17N3O4S2
Molecular Weight415.50 g/mol
Exact Mass415.07
IUPAC Name(E)-N-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
SMILESCOc1ccc(-c2csc(NC(=S)NC(=O)/C=C/c3ccco3)n2)cc1OC
InChIInChI=1S/C19H17N3O4S2/c1-24-15-7-5-12(10-16(15)25-2)14-11-28-19(20-14)22-18(27)21-17(23)8-6-13-4-3-9-26-13/h3-11H,1-2H3,(H2,20,21,22,23,27)/b8-6+
InChIKeyWEOKDHLYLYEXAL-SOFGYWHQSA-N
XLogP3.95
TPSA85.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 53.95
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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide (CID 2294485) is (E)-N-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide is COc1ccc(-c2csc(NC(=S)NC(=O)/C=C/c3ccco3)n2)cc1OC.
What is the InChIKey of (E)-N-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide?
The InChIKey is WEOKDHLYLYEXAL-SOFGYWHQSA-N. The full InChI is InChI=1S/C19H17N3O4S2/c1-24-15-7-5-12(10-16(15)25-2)14-11-28-19(20-14)22-18(27)21-17(23)8-6-13-4-3-9-26-13/h3-11H,1-2H3,(H2,20,21,22,23,27)/b8-6+.
What are the key properties of (E)-N-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide?
(E)-N-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide has a molecular weight of 415.50 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide is sourced from PubChem (CID 2294485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).