(Z)-2-(1,3-benzothiazol-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-enenitrile

C14H7N3O2S2 — CID 100907213

IUPAC(Z)-2-(1,3-benzothiazol-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-enenitrile
SMILESN#C/C(=C/c1ccc([N+](=O)[O-])s1)c1nc2ccccc2s1
InChIInChI=1S/C14H7N3O2S2/c15-8-9(7-10-5-6-13(20-10)17(18)19)14-16-11-3-1-2-4-12(11)21-14/h1-7H/b9-7-
InChIKeyCNCAYVJOGWWUPY-CLFYSBASSA-N
MW313.36 g/mol
LogP4.33
Rot. Bonds3

About (Z)-2-(1,3-benzothiazol-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-enenitrile

(Z)-2-(1,3-benzothiazol-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-enenitrile (PubChem CID 100907213) has the molecular formula C14H7N3O2S2 and a molecular weight of 313.36 g/mol. Its IUPAC name is (Z)-2-(1,3-benzothiazol-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(1,3-benzothiazol-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-enenitrile
PubChem CID100907213
Molecular FormulaC14H7N3O2S2
Molecular Weight313.36 g/mol
Exact Mass313.00
IUPAC Name(Z)-2-(1,3-benzothiazol-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-enenitrile
SMILESN#C/C(=C/c1ccc([N+](=O)[O-])s1)c1nc2ccccc2s1
InChIInChI=1S/C14H7N3O2S2/c15-8-9(7-10-5-6-13(20-10)17(18)19)14-16-11-3-1-2-4-12(11)21-14/h1-7H/b9-7-
InChIKeyCNCAYVJOGWWUPY-CLFYSBASSA-N
XLogP4.33
TPSA79.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzothiazol-2-yl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 3566999
2-(1,3-benzothiazol-2-yl)-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enenitrile
CID 4562591
(E)-2-(1,3-benzothiazol-2-yl)-3-(4-phenylthiophen-2-yl)prop-2-enenitrile
CID 16649395
(Z)-2-(1,3-benzothiazol-2-yl)-3-(furan-3-yl)prop-2-enenitrile
CID 21205156
(E)-2-(1,3-benzothiazol-2-yl)-3-quinolin-7-ylprop-2-enenitrile
CID 6033419
(E)-2-(1,3-benzothiazol-2-yl)-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)prop-2-enenitrile
CID 135534111
(E)-2-(1H-imidazo[4,5-b]pyridin-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-enenitrile
CID 25110830
(E)-2-(1,3-benzothiazol-2-yl)-4,4-dimethylpent-2-enenitrile
CID 139315217
2-[1-(1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)ethenyl]-1,3-benzothiazole
CID 3588337
2-(1,3-benzothiazol-2-yl)-3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enenitrile
CID 2789974
(E)-2-(1,3-benzothiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 5348790
(E)-2-(1,3-benzothiazol-2-yl)-3-(4-ethylphenyl)prop-2-enenitrile
CID 6140962

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1,3-benzothiazol-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-enenitrile?
The IUPAC name of (Z)-2-(1,3-benzothiazol-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-enenitrile (CID 100907213) is (Z)-2-(1,3-benzothiazol-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(1,3-benzothiazol-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(1,3-benzothiazol-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-enenitrile is N#C/C(=C/c1ccc([N+](=O)[O-])s1)c1nc2ccccc2s1.
What is the InChIKey of (Z)-2-(1,3-benzothiazol-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-enenitrile?
The InChIKey is CNCAYVJOGWWUPY-CLFYSBASSA-N. The full InChI is InChI=1S/C14H7N3O2S2/c15-8-9(7-10-5-6-13(20-10)17(18)19)14-16-11-3-1-2-4-12(11)21-14/h1-7H/b9-7-.
What are the key properties of (Z)-2-(1,3-benzothiazol-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-enenitrile?
(Z)-2-(1,3-benzothiazol-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-enenitrile has a molecular weight of 313.36 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(1,3-benzothiazol-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-enenitrile is sourced from PubChem (CID 100907213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).