(2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-(2-chloropyrimidin-4-yl)acetonitrile

C13H7ClN4S — CID 11277640

IUPAC(2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-(2-chloropyrimidin-4-yl)acetonitrile
SMILESN#C/C(=C1/Nc2ccccc2S1)c1ccnc(Cl)n1
InChIInChI=1S/C13H7ClN4S/c14-13-16-6-5-9(18-13)8(7-15)12-17-10-3-1-2-4-11(10)19-12/h1-6,17H/b12-8+
InChIKeyKNHMVCIERLWSIP-XYOKQWHBSA-N
MW286.75 g/mol
LogP3.54
Rot. Bonds1

About (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-(2-chloropyrimidin-4-yl)acetonitrile

(2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-(2-chloropyrimidin-4-yl)acetonitrile (PubChem CID 11277640) has the molecular formula C13H7ClN4S and a molecular weight of 286.75 g/mol. Its IUPAC name is (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-(2-chloropyrimidin-4-yl)acetonitrile.

Molecular Properties

Compound Name(2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-(2-chloropyrimidin-4-yl)acetonitrile
PubChem CID11277640
Molecular FormulaC13H7ClN4S
Molecular Weight286.75 g/mol
Exact Mass286.01
IUPAC Name(2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-(2-chloropyrimidin-4-yl)acetonitrile
SMILESN#C/C(=C1/Nc2ccccc2S1)c1ccnc(Cl)n1
InChIInChI=1S/C13H7ClN4S/c14-13-16-6-5-9(18-13)8(7-15)12-17-10-3-1-2-4-11(10)19-12/h1-6,17H/b12-8+
InChIKeyKNHMVCIERLWSIP-XYOKQWHBSA-N
XLogP3.54
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.75
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-(2-chloropyrimidin-4-yl)acetonitrile?
The IUPAC name of (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-(2-chloropyrimidin-4-yl)acetonitrile (CID 11277640) is (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-(2-chloropyrimidin-4-yl)acetonitrile.
What is the SMILES notation for (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-(2-chloropyrimidin-4-yl)acetonitrile?
The canonical SMILES for (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-(2-chloropyrimidin-4-yl)acetonitrile is N#C/C(=C1/Nc2ccccc2S1)c1ccnc(Cl)n1.
What is the InChIKey of (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-(2-chloropyrimidin-4-yl)acetonitrile?
The InChIKey is KNHMVCIERLWSIP-XYOKQWHBSA-N. The full InChI is InChI=1S/C13H7ClN4S/c14-13-16-6-5-9(18-13)8(7-15)12-17-10-3-1-2-4-11(10)19-12/h1-6,17H/b12-8+.
What are the key properties of (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-(2-chloropyrimidin-4-yl)acetonitrile?
(2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-(2-chloropyrimidin-4-yl)acetonitrile has a molecular weight of 286.75 g/mol, XLogP of 3.54, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(3H-1,3-benzothiazol-2-ylidene)-2-(2-chloropyrimidin-4-yl)acetonitrile is sourced from PubChem (CID 11277640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).