(E)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(furan-2-yl)prop-2-enamide

C12H12N2O2S — CID 896577

IUPAC(E)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(furan-2-yl)prop-2-enamide
SMILESCc1nc(NC(=O)/C=C/c2ccco2)sc1C
InChIInChI=1S/C12H12N2O2S/c1-8-9(2)17-12(13-8)14-11(15)6-5-10-4-3-7-16-10/h3-7H,1-2H3,(H,13,14,15)/b6-5+
InChIKeyJJCHYXQSEIAGMN-AATRIKPKSA-N
MW248.31 g/mol
LogP3.00
Rot. Bonds3

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

(E)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(furan-2-yl)prop-2-enamide (PubChem CID 896577) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is (E)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(furan-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(furan-2-yl)prop-2-enamide
PubChem CID896577
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name(E)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(furan-2-yl)prop-2-enamide
SMILESCc1nc(NC(=O)/C=C/c2ccco2)sc1C
InChIInChI=1S/C12H12N2O2S/c1-8-9(2)17-12(13-8)14-11(15)6-5-10-4-3-7-16-10/h3-7H,1-2H3,(H,13,14,15)/b6-5+
InChIKeyJJCHYXQSEIAGMN-AATRIKPKSA-N
XLogP3.00
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(furan-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(furan-2-yl)prop-2-enamide (CID 896577) is (E)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(furan-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(furan-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(furan-2-yl)prop-2-enamide is Cc1nc(NC(=O)/C=C/c2ccco2)sc1C.
What is the InChIKey of (E)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(furan-2-yl)prop-2-enamide?
The InChIKey is JJCHYXQSEIAGMN-AATRIKPKSA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-8-9(2)17-12(13-8)14-11(15)6-5-10-4-3-7-16-10/h3-7H,1-2H3,(H,13,14,15)/b6-5+.
What are the key properties of (E)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(furan-2-yl)prop-2-enamide?
(E)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(furan-2-yl)prop-2-enamide has a molecular weight of 248.31 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(furan-2-yl)prop-2-enamide is sourced from PubChem (CID 896577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).