N-[(Z)-[amino(pyridin-2-yl)methylidene]amino]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide

C12H10F3N5OS — CID 56642828

IUPACN-[(Z)-[amino(pyridin-2-yl)methylidene]amino]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
SMILESCc1nc(C(F)(F)F)c(C(=O)N/N=C(\N)c2ccccn2)s1
InChIInChI=1S/C12H10F3N5OS/c1-6-18-9(12(13,14)15)8(22-6)11(21)20-19-10(16)7-4-2-3-5-17-7/h2-5H,1H3,(H2,16,19)(H,20,21)
InChIKeyXACRVKFXGBOELJ-UHFFFAOYSA-N
MW329.31 g/mol
LogP1.92
Rot. Bonds3

About N-[(Z)-[amino(pyridin-2-yl)methylidene]amino]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide

N-[(Z)-[amino(pyridin-2-yl)methylidene]amino]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide (PubChem CID 56642828) has the molecular formula C12H10F3N5OS and a molecular weight of 329.31 g/mol. Its IUPAC name is N-[(Z)-[amino(pyridin-2-yl)methylidene]amino]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(Z)-[amino(pyridin-2-yl)methylidene]amino]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
PubChem CID56642828
Molecular FormulaC12H10F3N5OS
Molecular Weight329.31 g/mol
Exact Mass329.06
IUPAC NameN-[(Z)-[amino(pyridin-2-yl)methylidene]amino]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
SMILESCc1nc(C(F)(F)F)c(C(=O)N/N=C(\N)c2ccccn2)s1
InChIInChI=1S/C12H10F3N5OS/c1-6-18-9(12(13,14)15)8(22-6)11(21)20-19-10(16)7-4-2-3-5-17-7/h2-5H,1H3,(H2,16,19)(H,20,21)
InChIKeyXACRVKFXGBOELJ-UHFFFAOYSA-N
XLogP1.92
TPSA93.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[amino(pyridin-2-yl)methylidene]amino]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(Z)-[amino(pyridin-2-yl)methylidene]amino]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide (CID 56642828) is N-[(Z)-[amino(pyridin-2-yl)methylidene]amino]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(Z)-[amino(pyridin-2-yl)methylidene]amino]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(Z)-[amino(pyridin-2-yl)methylidene]amino]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide is Cc1nc(C(F)(F)F)c(C(=O)N/N=C(\N)c2ccccn2)s1.
What is the InChIKey of N-[(Z)-[amino(pyridin-2-yl)methylidene]amino]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The InChIKey is XACRVKFXGBOELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N5OS/c1-6-18-9(12(13,14)15)8(22-6)11(21)20-19-10(16)7-4-2-3-5-17-7/h2-5H,1H3,(H2,16,19)(H,20,21).
What are the key properties of N-[(Z)-[amino(pyridin-2-yl)methylidene]amino]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
N-[(Z)-[amino(pyridin-2-yl)methylidene]amino]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide has a molecular weight of 329.31 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[amino(pyridin-2-yl)methylidene]amino]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 56642828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).