(E)-3-(1,3-benzodioxol-5-yl)-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide

C21H18N2O3S — CID 7915478

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
SMILESCc1ccc(-c2csc(NC(=O)/C=C/c3ccc4c(c3)OCO4)n2)cc1C
InChIInChI=1S/C21H18N2O3S/c1-13-3-6-16(9-14(13)2)17-11-27-21(22-17)23-20(24)8-5-15-4-7-18-19(10-15)26-12-25-18/h3-11H,12H2,1-2H3,(H,22,23,24)/b8-5+
InChIKeyWWWUWFKILARCGA-VMPITWQZSA-N
MW378.45 g/mol
LogP4.81
Rot. Bonds4

About (E)-3-(1,3-benzodioxol-5-yl)-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide (PubChem CID 7915478) has the molecular formula C21H18N2O3S and a molecular weight of 378.45 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
PubChem CID7915478
Molecular FormulaC21H18N2O3S
Molecular Weight378.45 g/mol
Exact Mass378.10
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
SMILESCc1ccc(-c2csc(NC(=O)/C=C/c3ccc4c(c3)OCO4)n2)cc1C
InChIInChI=1S/C21H18N2O3S/c1-13-3-6-16(9-14(13)2)17-11-27-21(22-17)23-20(24)8-5-15-4-7-18-19(10-15)26-12-25-18/h3-11H,12H2,1-2H3,(H,22,23,24)/b8-5+
InChIKeyWWWUWFKILARCGA-VMPITWQZSA-N
XLogP4.81
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 39072180
(Z)-3-(1,3-benzodioxol-5-yl)-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 2288778
(E)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 16547036
3-(3,4-diethoxyphenyl)-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 4086189
(Z)-N-[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 108762436
(E)-3-(1,3-benzodioxol-5-yl)-N-[4-(methylsulfanylmethyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 16850005
N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 3535396
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(2-methoxyphenyl)prop-2-enamide
CID 4142769
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
CID 4074908
3-(1,3-benzodioxol-5-yl)-N-(5-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 4012509
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-methylbenzamide
CID 861896
[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 4123383

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide (CID 7915478) is (E)-3-(1,3-benzodioxol-5-yl)-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide is Cc1ccc(-c2csc(NC(=O)/C=C/c3ccc4c(c3)OCO4)n2)cc1C.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide?
The InChIKey is WWWUWFKILARCGA-VMPITWQZSA-N. The full InChI is InChI=1S/C21H18N2O3S/c1-13-3-6-16(9-14(13)2)17-11-27-21(22-17)23-20(24)8-5-15-4-7-18-19(10-15)26-12-25-18/h3-11H,12H2,1-2H3,(H,22,23,24)/b8-5+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide has a molecular weight of 378.45 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 7915478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).