(E)-1-(2-amino-4-methyl-1,3-thiazol-5-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one

C14H12N2O3S — CID 6148859

IUPAC(E)-1-(2-amino-4-methyl-1,3-thiazol-5-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
SMILESCc1nc(N)sc1C(=O)/C=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C14H12N2O3S/c1-8-13(20-14(15)16-8)10(17)4-2-9-3-5-11-12(6-9)19-7-18-11/h2-6H,7H2,1H3,(H2,15,16)/b4-2+
InChIKeyOKEZPFXHWCRHRE-DUXPYHPUSA-N
MW288.33 g/mol
LogP2.66
Rot. Bonds3

About (E)-1-(2-amino-4-methyl-1,3-thiazol-5-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one

(E)-1-(2-amino-4-methyl-1,3-thiazol-5-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one (PubChem CID 6148859) has the molecular formula C14H12N2O3S and a molecular weight of 288.33 g/mol. Its IUPAC name is (E)-1-(2-amino-4-methyl-1,3-thiazol-5-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2-amino-4-methyl-1,3-thiazol-5-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
PubChem CID6148859
Molecular FormulaC14H12N2O3S
Molecular Weight288.33 g/mol
Exact Mass288.06
IUPAC Name(E)-1-(2-amino-4-methyl-1,3-thiazol-5-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
SMILESCc1nc(N)sc1C(=O)/C=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C14H12N2O3S/c1-8-13(20-14(15)16-8)10(17)4-2-9-3-5-11-12(6-9)19-7-18-11/h2-6H,7H2,1H3,(H2,15,16)/b4-2+
InChIKeyOKEZPFXHWCRHRE-DUXPYHPUSA-N
XLogP2.66
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(6-amino-1,3-benzodioxol-5-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 154605356
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
(E)-3-(1,3-benzodioxol-5-yl)-1-(5-chlorothiophen-2-yl)prop-2-en-1-one
CID 8895066
(E)-3-(1,3-benzodioxol-5-yl)-1-(4-fluoro-3-methylphenyl)prop-2-en-1-one
CID 39384253
3-(1,3-benzodioxol-5-yl)-N-(5-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 4012509
3-[3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 135405989
(Z)-3-(1,3-benzodioxol-5-yl)-1-(3,4-dichlorophenyl)prop-2-en-1-one
CID 51665567
(E)-3-(1,3-benzodioxol-5-yl)-1-(4-tert-butylphenyl)prop-2-en-1-one
CID 40521779
2-amino-N-[(E)-4-(1,3-benzodioxol-5-yl)butan-2-ylideneamino]-4-methyl-1,3-thiazole-5-carboxamide
CID 56807556
(Z)-3-(1,3-benzodioxol-5-yl)-N-methoxyprop-2-enamide
CID 94654403
O-ethyl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enethioate
CID 6450715
(Z)-3-(1,3-benzodioxol-5-yl)-1-pyridin-2-ylprop-2-en-1-one
CID 51663355

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-amino-4-methyl-1,3-thiazol-5-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(2-amino-4-methyl-1,3-thiazol-5-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one (CID 6148859) is (E)-1-(2-amino-4-methyl-1,3-thiazol-5-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2-amino-4-methyl-1,3-thiazol-5-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(2-amino-4-methyl-1,3-thiazol-5-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one is Cc1nc(N)sc1C(=O)/C=C/c1ccc2c(c1)OCO2.
What is the InChIKey of (E)-1-(2-amino-4-methyl-1,3-thiazol-5-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one?
The InChIKey is OKEZPFXHWCRHRE-DUXPYHPUSA-N. The full InChI is InChI=1S/C14H12N2O3S/c1-8-13(20-14(15)16-8)10(17)4-2-9-3-5-11-12(6-9)19-7-18-11/h2-6H,7H2,1H3,(H2,15,16)/b4-2+.
What are the key properties of (E)-1-(2-amino-4-methyl-1,3-thiazol-5-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one?
(E)-1-(2-amino-4-methyl-1,3-thiazol-5-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one has a molecular weight of 288.33 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-amino-4-methyl-1,3-thiazol-5-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 6148859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).