3-[4-(6-fluoro-1,3-benzothiazol-2-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C17H10FN7S — CID 169345702

IUPAC3-[4-(6-fluoro-1,3-benzothiazol-2-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1ccc(-c2nc3ccc(F)cc3s2)cc1)c1nn[nH]n1
InChIInChI=1S/C17H10FN7S/c18-12-3-6-14-15(7-12)26-17(21-14)10-1-4-13(5-2-10)20-9-11(8-19)16-22-24-25-23-16/h1-7,9,20H,(H,22,23,24,25)
InChIKeyQCKSINCZRZVIGQ-UHFFFAOYSA-N
MW363.38 g/mol
LogP3.59
Rot. Bonds4

About 3-[4-(6-fluoro-1,3-benzothiazol-2-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-[4-(6-fluoro-1,3-benzothiazol-2-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169345702) has the molecular formula C17H10FN7S and a molecular weight of 363.38 g/mol. Its IUPAC name is 3-[4-(6-fluoro-1,3-benzothiazol-2-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[4-(6-fluoro-1,3-benzothiazol-2-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169345702
Molecular FormulaC17H10FN7S
Molecular Weight363.38 g/mol
Exact Mass363.07
IUPAC Name3-[4-(6-fluoro-1,3-benzothiazol-2-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1ccc(-c2nc3ccc(F)cc3s2)cc1)c1nn[nH]n1
InChIInChI=1S/C17H10FN7S/c18-12-3-6-14-15(7-12)26-17(21-14)10-1-4-13(5-2-10)20-9-11(8-19)16-22-24-25-23-16/h1-7,9,20H,(H,22,23,24,25)
InChIKeyQCKSINCZRZVIGQ-UHFFFAOYSA-N
XLogP3.59
TPSA103.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.38
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345576
3-(4-tert-butylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342138
2-(2H-tetrazol-5-yl)-3-(3,4,5-trifluoroanilino)prop-2-enenitrile
CID 169342350
3-(2-chloro-5-fluoroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342156
3-(dibenzothiophen-3-ylamino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342804
3-[4-(3-acetylphenyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343040
2-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetic acid
CID 169346937
3-[(3-bromo-2H-indazol-5-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344403
3-[4-(4,5-dimethyl-1,3-oxazol-2-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345854
3-[4-[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344740
3-[(3-hydroxyquinolin-7-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346886
5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(methylamino)benzonitrile
CID 169346229

Frequently Asked Questions

What is the IUPAC name of 3-[4-(6-fluoro-1,3-benzothiazol-2-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-[4-(6-fluoro-1,3-benzothiazol-2-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169345702) is 3-[4-(6-fluoro-1,3-benzothiazol-2-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-[4-(6-fluoro-1,3-benzothiazol-2-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-[4-(6-fluoro-1,3-benzothiazol-2-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is N#CC(=CNc1ccc(-c2nc3ccc(F)cc3s2)cc1)c1nn[nH]n1.
What is the InChIKey of 3-[4-(6-fluoro-1,3-benzothiazol-2-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is QCKSINCZRZVIGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10FN7S/c18-12-3-6-14-15(7-12)26-17(21-14)10-1-4-13(5-2-10)20-9-11(8-19)16-22-24-25-23-16/h1-7,9,20H,(H,22,23,24,25).
What are the key properties of 3-[4-(6-fluoro-1,3-benzothiazol-2-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-[4-(6-fluoro-1,3-benzothiazol-2-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 363.38 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(6-fluoro-1,3-benzothiazol-2-yl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169345702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).