N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-methylimidazole-2-carboxamide

C15H10F2N4OS — CID 43945910

IUPACN-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-methylimidazole-2-carboxamide
SMILESC#CCn1/c(=N/C(=O)c2nccn2C)sc2cc(F)cc(F)c21
InChIInChI=1S/C15H10F2N4OS/c1-3-5-21-12-10(17)7-9(16)8-11(12)23-15(21)19-14(22)13-18-4-6-20(13)2/h1,4,6-8H,5H2,2H3/b19-15-
InChIKeyWXNNQFROOAIMKG-CYVLTUHYSA-N
MW332.34 g/mol
LogP2.09
Rot. Bonds2

About N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-methylimidazole-2-carboxamide

N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-methylimidazole-2-carboxamide (PubChem CID 43945910) has the molecular formula C15H10F2N4OS and a molecular weight of 332.34 g/mol. Its IUPAC name is N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-methylimidazole-2-carboxamide.

Molecular Properties

Compound NameN-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-methylimidazole-2-carboxamide
PubChem CID43945910
Molecular FormulaC15H10F2N4OS
Molecular Weight332.34 g/mol
Exact Mass332.05
IUPAC NameN-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-methylimidazole-2-carboxamide
SMILESC#CCn1/c(=N/C(=O)c2nccn2C)sc2cc(F)cc(F)c21
InChIInChI=1S/C15H10F2N4OS/c1-3-5-21-12-10(17)7-9(16)8-11(12)23-15(21)19-14(22)13-18-4-6-20(13)2/h1,4,6-8H,5H2,2H3/b19-15-
InChIKeyWXNNQFROOAIMKG-CYVLTUHYSA-N
XLogP2.09
TPSA52.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.34
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-methylimidazole-2-carboxamide?
The IUPAC name of N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-methylimidazole-2-carboxamide (CID 43945910) is N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-methylimidazole-2-carboxamide.
What is the SMILES notation for N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-methylimidazole-2-carboxamide?
The canonical SMILES for N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-methylimidazole-2-carboxamide is C#CCn1/c(=N/C(=O)c2nccn2C)sc2cc(F)cc(F)c21.
What is the InChIKey of N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-methylimidazole-2-carboxamide?
The InChIKey is WXNNQFROOAIMKG-CYVLTUHYSA-N. The full InChI is InChI=1S/C15H10F2N4OS/c1-3-5-21-12-10(17)7-9(16)8-11(12)23-15(21)19-14(22)13-18-4-6-20(13)2/h1,4,6-8H,5H2,2H3/b19-15-.
What are the key properties of N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-methylimidazole-2-carboxamide?
N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-methylimidazole-2-carboxamide has a molecular weight of 332.34 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-difluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 43945910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).