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

C15H11FN4OS — CID 43945748

IUPACN-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-methylimidazole-2-carboxamide
SMILESC#CCn1/c(=N/C(=O)c2nccn2C)sc2cc(F)ccc21
InChIInChI=1S/C15H11FN4OS/c1-3-7-20-11-5-4-10(16)9-12(11)22-15(20)18-14(21)13-17-6-8-19(13)2/h1,4-6,8-9H,7H2,2H3/b18-15-
InChIKeyMNPOAYPDTKNGDM-SDXDJHTJSA-N
MW314.35 g/mol
LogP1.95
Rot. Bonds2

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

N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-methylimidazole-2-carboxamide (PubChem CID 43945748) has the molecular formula C15H11FN4OS and a molecular weight of 314.35 g/mol. Its IUPAC name is N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-methylimidazole-2-carboxamide.

Molecular Properties

Compound NameN-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-methylimidazole-2-carboxamide
PubChem CID43945748
Molecular FormulaC15H11FN4OS
Molecular Weight314.35 g/mol
Exact Mass314.06
IUPAC NameN-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-methylimidazole-2-carboxamide
SMILESC#CCn1/c(=N/C(=O)c2nccn2C)sc2cc(F)ccc21
InChIInChI=1S/C15H11FN4OS/c1-3-7-20-11-5-4-10(16)9-12(11)22-15(20)18-14(21)13-17-6-8-19(13)2/h1,4-6,8-9H,7H2,2H3/b18-15-
InChIKeyMNPOAYPDTKNGDM-SDXDJHTJSA-N
XLogP1.95
TPSA52.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 51.95
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-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-methylimidazole-2-carboxamide?
The IUPAC name of N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-methylimidazole-2-carboxamide (CID 43945748) is N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-methylimidazole-2-carboxamide.
What is the SMILES notation for N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-methylimidazole-2-carboxamide?
The canonical SMILES for N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-methylimidazole-2-carboxamide is C#CCn1/c(=N/C(=O)c2nccn2C)sc2cc(F)ccc21.
What is the InChIKey of N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-methylimidazole-2-carboxamide?
The InChIKey is MNPOAYPDTKNGDM-SDXDJHTJSA-N. The full InChI is InChI=1S/C15H11FN4OS/c1-3-7-20-11-5-4-10(16)9-12(11)22-15(20)18-14(21)13-17-6-8-19(13)2/h1,4-6,8-9H,7H2,2H3/b18-15-.
What are the key properties of N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-methylimidazole-2-carboxamide?
N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-methylimidazole-2-carboxamide has a molecular weight of 314.35 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 43945748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).