(2,3-difluorophenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate

C14H12F2N2O2S — CID 17468053

IUPAC(2,3-difluorophenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
SMILESC=CCNc1nc(C(=O)OCc2cccc(F)c2F)cs1
InChIInChI=1S/C14H12F2N2O2S/c1-2-6-17-14-18-11(8-21-14)13(19)20-7-9-4-3-5-10(15)12(9)16/h2-5,8H,1,6-7H2,(H,17,18)
InChIKeyRRMIIHGENHDMMF-UHFFFAOYSA-N
MW310.33 g/mol
LogP3.38
Rot. Bonds6

About (2,3-difluorophenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate

(2,3-difluorophenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate (PubChem CID 17468053) has the molecular formula C14H12F2N2O2S and a molecular weight of 310.33 g/mol. Its IUPAC name is (2,3-difluorophenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name(2,3-difluorophenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
PubChem CID17468053
Molecular FormulaC14H12F2N2O2S
Molecular Weight310.33 g/mol
Exact Mass310.06
IUPAC Name(2,3-difluorophenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
SMILESC=CCNc1nc(C(=O)OCc2cccc(F)c2F)cs1
InChIInChI=1S/C14H12F2N2O2S/c1-2-6-17-14-18-11(8-21-14)13(19)20-7-9-4-3-5-10(15)12(9)16/h2-5,8H,1,6-7H2,(H,17,18)
InChIKeyRRMIIHGENHDMMF-UHFFFAOYSA-N
XLogP3.38
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,3-difluorophenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The IUPAC name of (2,3-difluorophenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate (CID 17468053) is (2,3-difluorophenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for (2,3-difluorophenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for (2,3-difluorophenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate is C=CCNc1nc(C(=O)OCc2cccc(F)c2F)cs1.
What is the InChIKey of (2,3-difluorophenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The InChIKey is RRMIIHGENHDMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N2O2S/c1-2-6-17-14-18-11(8-21-14)13(19)20-7-9-4-3-5-10(15)12(9)16/h2-5,8H,1,6-7H2,(H,17,18).
What are the key properties of (2,3-difluorophenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
(2,3-difluorophenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate has a molecular weight of 310.33 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-difluorophenyl)methyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 17468053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).