N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(1,2,4-triazol-1-yl)acetamide

C14H12FN5OS — CID 43943377

IUPACN-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(1,2,4-triazol-1-yl)acetamide
SMILESC=CCn1/c(=N/C(=O)Cn2cncn2)sc2cc(F)ccc21
InChIInChI=1S/C14H12FN5OS/c1-2-5-20-11-4-3-10(15)6-12(11)22-14(20)18-13(21)7-19-9-16-8-17-19/h2-4,6,8-9H,1,5,7H2/b18-14-
InChIKeyDXJBNAATIKOUDF-JXAWBTAJSA-N
MW317.35 g/mol
LogP1.75
Rot. Bonds4

About N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(1,2,4-triazol-1-yl)acetamide

N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(1,2,4-triazol-1-yl)acetamide (PubChem CID 43943377) has the molecular formula C14H12FN5OS and a molecular weight of 317.35 g/mol. Its IUPAC name is N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(1,2,4-triazol-1-yl)acetamide
PubChem CID43943377
Molecular FormulaC14H12FN5OS
Molecular Weight317.35 g/mol
Exact Mass317.07
IUPAC NameN-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(1,2,4-triazol-1-yl)acetamide
SMILESC=CCn1/c(=N/C(=O)Cn2cncn2)sc2cc(F)ccc21
InChIInChI=1S/C14H12FN5OS/c1-2-5-20-11-4-3-10(15)6-12(11)22-14(20)18-13(21)7-19-9-16-8-17-19/h2-4,6,8-9H,1,5,7H2/b18-14-
InChIKeyDXJBNAATIKOUDF-JXAWBTAJSA-N
XLogP1.75
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(1,2,4-triazol-1-yl)acetamide (CID 43943377) is N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(1,2,4-triazol-1-yl)acetamide is C=CCn1/c(=N/C(=O)Cn2cncn2)sc2cc(F)ccc21.
What is the InChIKey of N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(1,2,4-triazol-1-yl)acetamide?
The InChIKey is DXJBNAATIKOUDF-JXAWBTAJSA-N. The full InChI is InChI=1S/C14H12FN5OS/c1-2-5-20-11-4-3-10(15)6-12(11)22-14(20)18-13(21)7-19-9-16-8-17-19/h2-4,6,8-9H,1,5,7H2/b18-14-.
What are the key properties of N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(1,2,4-triazol-1-yl)acetamide?
N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(1,2,4-triazol-1-yl)acetamide has a molecular weight of 317.35 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 43943377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).