2-amino-N-[(2-chloro-3-fluorophenyl)methyl]-4-(trifluoromethyl)-4,5-dihydro-1,3-thiazole-5-carboxamide

C12H10ClF4N3OS — CID 70835901

IUPAC2-amino-N-[(2-chloro-3-fluorophenyl)methyl]-4-(trifluoromethyl)-4,5-dihydro-1,3-thiazole-5-carboxamide
SMILESNC1=NC(C(F)(F)F)C(C(=O)NCc2cccc(F)c2Cl)S1
InChIInChI=1S/C12H10ClF4N3OS/c13-7-5(2-1-3-6(7)14)4-19-10(21)8-9(12(15,16)17)20-11(18)22-8/h1-3,8-9H,4H2,(H2,18,20)(H,19,21)
InChIKeyKOZVVGPBGIWABA-UHFFFAOYSA-N
MW355.74 g/mol
LogP2.46
Rot. Bonds3

About 2-amino-N-[(2-chloro-3-fluorophenyl)methyl]-4-(trifluoromethyl)-4,5-dihydro-1,3-thiazole-5-carboxamide

2-amino-N-[(2-chloro-3-fluorophenyl)methyl]-4-(trifluoromethyl)-4,5-dihydro-1,3-thiazole-5-carboxamide (PubChem CID 70835901) has the molecular formula C12H10ClF4N3OS and a molecular weight of 355.74 g/mol. Its IUPAC name is 2-amino-N-[(2-chloro-3-fluorophenyl)methyl]-4-(trifluoromethyl)-4,5-dihydro-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(2-chloro-3-fluorophenyl)methyl]-4-(trifluoromethyl)-4,5-dihydro-1,3-thiazole-5-carboxamide
PubChem CID70835901
Molecular FormulaC12H10ClF4N3OS
Molecular Weight355.74 g/mol
Exact Mass355.02
IUPAC Name2-amino-N-[(2-chloro-3-fluorophenyl)methyl]-4-(trifluoromethyl)-4,5-dihydro-1,3-thiazole-5-carboxamide
SMILESNC1=NC(C(F)(F)F)C(C(=O)NCc2cccc(F)c2Cl)S1
InChIInChI=1S/C12H10ClF4N3OS/c13-7-5(2-1-3-6(7)14)4-19-10(21)8-9(12(15,16)17)20-11(18)22-8/h1-3,8-9H,4H2,(H2,18,20)(H,19,21)
InChIKeyKOZVVGPBGIWABA-UHFFFAOYSA-N
XLogP2.46
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.74
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(2-chloro-3-fluorophenyl)methyl]-4-(trifluoromethyl)-4,5-dihydro-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-amino-N-[(2-chloro-3-fluorophenyl)methyl]-4-(trifluoromethyl)-4,5-dihydro-1,3-thiazole-5-carboxamide (CID 70835901) is 2-amino-N-[(2-chloro-3-fluorophenyl)methyl]-4-(trifluoromethyl)-4,5-dihydro-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-amino-N-[(2-chloro-3-fluorophenyl)methyl]-4-(trifluoromethyl)-4,5-dihydro-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-amino-N-[(2-chloro-3-fluorophenyl)methyl]-4-(trifluoromethyl)-4,5-dihydro-1,3-thiazole-5-carboxamide is NC1=NC(C(F)(F)F)C(C(=O)NCc2cccc(F)c2Cl)S1.
What is the InChIKey of 2-amino-N-[(2-chloro-3-fluorophenyl)methyl]-4-(trifluoromethyl)-4,5-dihydro-1,3-thiazole-5-carboxamide?
The InChIKey is KOZVVGPBGIWABA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClF4N3OS/c13-7-5(2-1-3-6(7)14)4-19-10(21)8-9(12(15,16)17)20-11(18)22-8/h1-3,8-9H,4H2,(H2,18,20)(H,19,21).
What are the key properties of 2-amino-N-[(2-chloro-3-fluorophenyl)methyl]-4-(trifluoromethyl)-4,5-dihydro-1,3-thiazole-5-carboxamide?
2-amino-N-[(2-chloro-3-fluorophenyl)methyl]-4-(trifluoromethyl)-4,5-dihydro-1,3-thiazole-5-carboxamide has a molecular weight of 355.74 g/mol, XLogP of 2.46, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(2-chloro-3-fluorophenyl)methyl]-4-(trifluoromethyl)-4,5-dihydro-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 70835901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).