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

C23H18N4O3S — CID 51700908

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-[2-methyl-3-(4-phenyl-1,3-thiazol-2-yl)imidazol-4-yl]prop-2-enamide
SMILESCc1ncc(NC(=O)/C=C/c2ccc3c(c2)OCO3)n1-c1nc(-c2ccccc2)cs1
InChIInChI=1S/C23H18N4O3S/c1-15-24-12-21(27(15)23-25-18(13-31-23)17-5-3-2-4-6-17)26-22(28)10-8-16-7-9-19-20(11-16)30-14-29-19/h2-13H,14H2,1H3,(H,26,28)/b10-8+
InChIKeyIEBFXPVPEDBNNK-CSKARUKUSA-N
MW430.49 g/mol
LogP4.68
Rot. Bonds5

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

(E)-3-(1,3-benzodioxol-5-yl)-N-[2-methyl-3-(4-phenyl-1,3-thiazol-2-yl)imidazol-4-yl]prop-2-enamide (PubChem CID 51700908) has the molecular formula C23H18N4O3S and a molecular weight of 430.49 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-[2-methyl-3-(4-phenyl-1,3-thiazol-2-yl)imidazol-4-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-[2-methyl-3-(4-phenyl-1,3-thiazol-2-yl)imidazol-4-yl]prop-2-enamide
PubChem CID51700908
Molecular FormulaC23H18N4O3S
Molecular Weight430.49 g/mol
Exact Mass430.11
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-[2-methyl-3-(4-phenyl-1,3-thiazol-2-yl)imidazol-4-yl]prop-2-enamide
SMILESCc1ncc(NC(=O)/C=C/c2ccc3c(c2)OCO3)n1-c1nc(-c2ccccc2)cs1
InChIInChI=1S/C23H18N4O3S/c1-15-24-12-21(27(15)23-25-18(13-31-23)17-5-3-2-4-6-17)26-22(28)10-8-16-7-9-19-20(11-16)30-14-29-19/h2-13H,14H2,1H3,(H,26,28)/b10-8+
InChIKeyIEBFXPVPEDBNNK-CSKARUKUSA-N
XLogP4.68
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1,3-benzodioxol-5-yl)-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 7915478
(Z)-3-(1,3-benzodioxol-5-yl)-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 2288778
[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
3-(1,3-benzodioxol-5-yl)-N-(5-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 4012509
(E)-N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 39072180
(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-[2-(6-oxo-4-phenylpyrimidin-1-yl)ethyl]prop-2-enamide
CID 90515645
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[5-(1-methylimidazol-2-yl)-4-phenyl-1,3-thiazol-2-yl]prop-2-enamide
CID 55517520
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)-4,6-dimethylpyrimidin-5-yl]prop-2-enamide
CID 122356239
N'-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]benzohydrazide
CID 6140686
(E)-3-(1,3-benzodioxol-5-yl)-N-[4-(methylsulfanylmethyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 16850005
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(3,5-dimethylpyrazol-1-yl)pyrimidin-5-yl]prop-2-enamide
CID 122300443

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[2-methyl-3-(4-phenyl-1,3-thiazol-2-yl)imidazol-4-yl]prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[2-methyl-3-(4-phenyl-1,3-thiazol-2-yl)imidazol-4-yl]prop-2-enamide (CID 51700908) is (E)-3-(1,3-benzodioxol-5-yl)-N-[2-methyl-3-(4-phenyl-1,3-thiazol-2-yl)imidazol-4-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-[2-methyl-3-(4-phenyl-1,3-thiazol-2-yl)imidazol-4-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-[2-methyl-3-(4-phenyl-1,3-thiazol-2-yl)imidazol-4-yl]prop-2-enamide is Cc1ncc(NC(=O)/C=C/c2ccc3c(c2)OCO3)n1-c1nc(-c2ccccc2)cs1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-[2-methyl-3-(4-phenyl-1,3-thiazol-2-yl)imidazol-4-yl]prop-2-enamide?
The InChIKey is IEBFXPVPEDBNNK-CSKARUKUSA-N. The full InChI is InChI=1S/C23H18N4O3S/c1-15-24-12-21(27(15)23-25-18(13-31-23)17-5-3-2-4-6-17)26-22(28)10-8-16-7-9-19-20(11-16)30-14-29-19/h2-13H,14H2,1H3,(H,26,28)/b10-8+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-[2-methyl-3-(4-phenyl-1,3-thiazol-2-yl)imidazol-4-yl]prop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-methyl-3-(4-phenyl-1,3-thiazol-2-yl)imidazol-4-yl]prop-2-enamide has a molecular weight of 430.49 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-N-[2-methyl-3-(4-phenyl-1,3-thiazol-2-yl)imidazol-4-yl]prop-2-enamide is sourced from PubChem (CID 51700908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).