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

C14H12N2O3S — CID 797725

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide
SMILESCc1csc(NC(=O)/C=C/c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C14H12N2O3S/c1-9-7-20-14(15-9)16-13(17)5-3-10-2-4-11-12(6-10)19-8-18-11/h2-7H,8H2,1H3,(H,15,16,17)/b5-3+
InChIKeyPIURXFZUJSEQFW-HWKANZROSA-N
MW288.33 g/mol
LogP2.83
Rot. Bonds3

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

(E)-3-(1,3-benzodioxol-5-yl)-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide (PubChem CID 797725) has the molecular formula C14H12N2O3S and a molecular weight of 288.33 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide
PubChem CID797725
Molecular FormulaC14H12N2O3S
Molecular Weight288.33 g/mol
Exact Mass288.06
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide
SMILESCc1csc(NC(=O)/C=C/c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C14H12N2O3S/c1-9-7-20-14(15-9)16-13(17)5-3-10-2-4-11-12(6-10)19-8-18-11/h2-7H,8H2,1H3,(H,15,16,17)/b5-3+
InChIKeyPIURXFZUJSEQFW-HWKANZROSA-N
XLogP2.83
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 52.83
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

N-(4-methyl-1,3-thiazol-2-yl)-1,3-benzodioxole-5-carboxamide
CID 673339
Ethyl {2-[(1,3-benzodioxol-5-ylcarbonyl)amino]-1,3-thiazol-4-yl}acetate
CID 784187
3-(1,3-benzodioxol-5-yl)-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)acrylamide
CID 2166356
N-(4-(benzo[d][1,3]dioxol-5-yl)thiazol-2-yl)cyclopropanecarboxamide
CID 861897
3-(1,3-benzodioxol-5-yl)-N-(4-phenyl-1,3-thiazol-2-yl)acrylamide
CID 1311579
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2,2-dimethylpropanamide
CID 2329444
N-[4-(2H-1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]acetamide
CID 861892
3-(1,3-benzodioxol-5-yl)-N-(4,5-dimethyl-1,3-thiazol-2-yl)acrylamide
CID 844245
N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 806569
3-(1,3-benzodioxol-5-yl)-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acrylamide
CID 1222903
SphK1&2-IN-1
CID 897895
N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]cyclopentanecarboxamide
CID 2547566

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide (CID 797725) is (E)-3-(1,3-benzodioxol-5-yl)-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide is Cc1csc(NC(=O)/C=C/c2ccc3c(c2)OCO3)n1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide?
The InChIKey is PIURXFZUJSEQFW-HWKANZROSA-N. The full InChI is InChI=1S/C14H12N2O3S/c1-9-7-20-14(15-9)16-13(17)5-3-10-2-4-11-12(6-10)19-8-18-11/h2-7H,8H2,1H3,(H,15,16,17)/b5-3+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide has a molecular weight of 288.33 g/mol, XLogP of 2.83, 3 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-methyl-1,3-thiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 797725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).