(2Z)-2-[4-(3-chlorophenyl)-3H-1,3-thiazol-2-ylidene]-2-(2-chloropyrimidin-4-yl)acetonitrile

C15H8Cl2N4S — CID 87779127

IUPAC(2Z)-2-[4-(3-chlorophenyl)-3H-1,3-thiazol-2-ylidene]-2-(2-chloropyrimidin-4-yl)acetonitrile
SMILESN#C/C(=C1/NC(c2cccc(Cl)c2)=CS1)c1ccnc(Cl)n1
InChIInChI=1S/C15H8Cl2N4S/c16-10-3-1-2-9(6-10)13-8-22-14(20-13)11(7-18)12-4-5-19-15(17)21-12/h1-6,8,20H/b14-11+
InChIKeyWZRQHOSBCDWMNR-SDNWHVSQSA-N
MW347.23 g/mol
LogP4.31
Rot. Bonds2

About (2Z)-2-[4-(3-chlorophenyl)-3H-1,3-thiazol-2-ylidene]-2-(2-chloropyrimidin-4-yl)acetonitrile

(2Z)-2-[4-(3-chlorophenyl)-3H-1,3-thiazol-2-ylidene]-2-(2-chloropyrimidin-4-yl)acetonitrile (PubChem CID 87779127) has the molecular formula C15H8Cl2N4S and a molecular weight of 347.23 g/mol. Its IUPAC name is (2Z)-2-[4-(3-chlorophenyl)-3H-1,3-thiazol-2-ylidene]-2-(2-chloropyrimidin-4-yl)acetonitrile.

Molecular Properties

Compound Name(2Z)-2-[4-(3-chlorophenyl)-3H-1,3-thiazol-2-ylidene]-2-(2-chloropyrimidin-4-yl)acetonitrile
PubChem CID87779127
Molecular FormulaC15H8Cl2N4S
Molecular Weight347.23 g/mol
Exact Mass345.98
IUPAC Name(2Z)-2-[4-(3-chlorophenyl)-3H-1,3-thiazol-2-ylidene]-2-(2-chloropyrimidin-4-yl)acetonitrile
SMILESN#C/C(=C1/NC(c2cccc(Cl)c2)=CS1)c1ccnc(Cl)n1
InChIInChI=1S/C15H8Cl2N4S/c16-10-3-1-2-9(6-10)13-8-22-14(20-13)11(7-18)12-4-5-19-15(17)21-12/h1-6,8,20H/b14-11+
InChIKeyWZRQHOSBCDWMNR-SDNWHVSQSA-N
XLogP4.31
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.23
LogP ≤ 54.31
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-[4-(3-chlorophenyl)-3H-1,3-thiazol-2-ylidene]-2-(2-chloropyrimidin-4-yl)acetonitrile?
The IUPAC name of (2Z)-2-[4-(3-chlorophenyl)-3H-1,3-thiazol-2-ylidene]-2-(2-chloropyrimidin-4-yl)acetonitrile (CID 87779127) is (2Z)-2-[4-(3-chlorophenyl)-3H-1,3-thiazol-2-ylidene]-2-(2-chloropyrimidin-4-yl)acetonitrile.
What is the SMILES notation for (2Z)-2-[4-(3-chlorophenyl)-3H-1,3-thiazol-2-ylidene]-2-(2-chloropyrimidin-4-yl)acetonitrile?
The canonical SMILES for (2Z)-2-[4-(3-chlorophenyl)-3H-1,3-thiazol-2-ylidene]-2-(2-chloropyrimidin-4-yl)acetonitrile is N#C/C(=C1/NC(c2cccc(Cl)c2)=CS1)c1ccnc(Cl)n1.
What is the InChIKey of (2Z)-2-[4-(3-chlorophenyl)-3H-1,3-thiazol-2-ylidene]-2-(2-chloropyrimidin-4-yl)acetonitrile?
The InChIKey is WZRQHOSBCDWMNR-SDNWHVSQSA-N. The full InChI is InChI=1S/C15H8Cl2N4S/c16-10-3-1-2-9(6-10)13-8-22-14(20-13)11(7-18)12-4-5-19-15(17)21-12/h1-6,8,20H/b14-11+.
What are the key properties of (2Z)-2-[4-(3-chlorophenyl)-3H-1,3-thiazol-2-ylidene]-2-(2-chloropyrimidin-4-yl)acetonitrile?
(2Z)-2-[4-(3-chlorophenyl)-3H-1,3-thiazol-2-ylidene]-2-(2-chloropyrimidin-4-yl)acetonitrile has a molecular weight of 347.23 g/mol, XLogP of 4.31, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[4-(3-chlorophenyl)-3H-1,3-thiazol-2-ylidene]-2-(2-chloropyrimidin-4-yl)acetonitrile is sourced from PubChem (CID 87779127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).