(E)-3-(2-chloro-6-fluorophenyl)-N-(4,5-dihydro-1,3-thiazol-2-yl)prop-2-enamide

C12H10ClFN2OS — CID 897735

IUPAC(E)-3-(2-chloro-6-fluorophenyl)-N-(4,5-dihydro-1,3-thiazol-2-yl)prop-2-enamide
SMILESO=C(/C=C/c1c(F)cccc1Cl)NC1=NCCS1
InChIInChI=1S/C12H10ClFN2OS/c13-9-2-1-3-10(14)8(9)4-5-11(17)16-12-15-6-7-18-12/h1-5H,6-7H2,(H,15,16,17)/b5-4+
InChIKeyIDKLQWQTMSORRA-SNAWJCMRSA-N
MW284.74 g/mol
LogP2.71
Rot. Bonds2

About (E)-3-(2-chloro-6-fluorophenyl)-N-(4,5-dihydro-1,3-thiazol-2-yl)prop-2-enamide

(E)-3-(2-chloro-6-fluorophenyl)-N-(4,5-dihydro-1,3-thiazol-2-yl)prop-2-enamide (PubChem CID 897735) has the molecular formula C12H10ClFN2OS and a molecular weight of 284.74 g/mol. Its IUPAC name is (E)-3-(2-chloro-6-fluorophenyl)-N-(4,5-dihydro-1,3-thiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chloro-6-fluorophenyl)-N-(4,5-dihydro-1,3-thiazol-2-yl)prop-2-enamide
PubChem CID897735
Molecular FormulaC12H10ClFN2OS
Molecular Weight284.74 g/mol
Exact Mass284.02
IUPAC Name(E)-3-(2-chloro-6-fluorophenyl)-N-(4,5-dihydro-1,3-thiazol-2-yl)prop-2-enamide
SMILESO=C(/C=C/c1c(F)cccc1Cl)NC1=NCCS1
InChIInChI=1S/C12H10ClFN2OS/c13-9-2-1-3-10(14)8(9)4-5-11(17)16-12-15-6-7-18-12/h1-5H,6-7H2,(H,15,16,17)/b5-4+
InChIKeyIDKLQWQTMSORRA-SNAWJCMRSA-N
XLogP2.71
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-3-(2-chloro-6-fluorophenyl)-N-(4,5-dihydro-1,3-thiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-(2-chloro-6-fluorophenyl)-N-(4,5-dihydro-1,3-thiazol-2-yl)prop-2-enamide (CID 897735) is (E)-3-(2-chloro-6-fluorophenyl)-N-(4,5-dihydro-1,3-thiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(2-chloro-6-fluorophenyl)-N-(4,5-dihydro-1,3-thiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(2-chloro-6-fluorophenyl)-N-(4,5-dihydro-1,3-thiazol-2-yl)prop-2-enamide is O=C(/C=C/c1c(F)cccc1Cl)NC1=NCCS1.
What is the InChIKey of (E)-3-(2-chloro-6-fluorophenyl)-N-(4,5-dihydro-1,3-thiazol-2-yl)prop-2-enamide?
The InChIKey is IDKLQWQTMSORRA-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H10ClFN2OS/c13-9-2-1-3-10(14)8(9)4-5-11(17)16-12-15-6-7-18-12/h1-5H,6-7H2,(H,15,16,17)/b5-4+.
What are the key properties of (E)-3-(2-chloro-6-fluorophenyl)-N-(4,5-dihydro-1,3-thiazol-2-yl)prop-2-enamide?
(E)-3-(2-chloro-6-fluorophenyl)-N-(4,5-dihydro-1,3-thiazol-2-yl)prop-2-enamide has a molecular weight of 284.74 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chloro-6-fluorophenyl)-N-(4,5-dihydro-1,3-thiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 897735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).