(2Z)-2-(2-chloropyrimidin-4-yl)-2-[5-(trifluoromethyl)-3H-1,3-benzothiazol-2-ylidene]acetonitrile

C14H6ClF3N4S — CID 11268256

IUPAC(2Z)-2-(2-chloropyrimidin-4-yl)-2-[5-(trifluoromethyl)-3H-1,3-benzothiazol-2-ylidene]acetonitrile
SMILESN#C/C(=C1/Nc2cc(C(F)(F)F)ccc2S1)c1ccnc(Cl)n1
InChIInChI=1S/C14H6ClF3N4S/c15-13-20-4-3-9(22-13)8(6-19)12-21-10-5-7(14(16,17)18)1-2-11(10)23-12/h1-5,21H/b12-8+
InChIKeyDDJSHENQAINBKH-XYOKQWHBSA-N
MW354.74 g/mol
LogP4.56
Rot. Bonds1

About (2Z)-2-(2-chloropyrimidin-4-yl)-2-[5-(trifluoromethyl)-3H-1,3-benzothiazol-2-ylidene]acetonitrile

(2Z)-2-(2-chloropyrimidin-4-yl)-2-[5-(trifluoromethyl)-3H-1,3-benzothiazol-2-ylidene]acetonitrile (PubChem CID 11268256) has the molecular formula C14H6ClF3N4S and a molecular weight of 354.74 g/mol. Its IUPAC name is (2Z)-2-(2-chloropyrimidin-4-yl)-2-[5-(trifluoromethyl)-3H-1,3-benzothiazol-2-ylidene]acetonitrile.

Molecular Properties

Compound Name(2Z)-2-(2-chloropyrimidin-4-yl)-2-[5-(trifluoromethyl)-3H-1,3-benzothiazol-2-ylidene]acetonitrile
PubChem CID11268256
Molecular FormulaC14H6ClF3N4S
Molecular Weight354.74 g/mol
Exact Mass354.00
IUPAC Name(2Z)-2-(2-chloropyrimidin-4-yl)-2-[5-(trifluoromethyl)-3H-1,3-benzothiazol-2-ylidene]acetonitrile
SMILESN#C/C(=C1/Nc2cc(C(F)(F)F)ccc2S1)c1ccnc(Cl)n1
InChIInChI=1S/C14H6ClF3N4S/c15-13-20-4-3-9(22-13)8(6-19)12-21-10-5-7(14(16,17)18)1-2-11(10)23-12/h1-5,21H/b12-8+
InChIKeyDDJSHENQAINBKH-XYOKQWHBSA-N
XLogP4.56
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.74
LogP ≤ 54.56
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-(2-chloropyrimidin-4-yl)-2-[5-(trifluoromethyl)-3H-1,3-benzothiazol-2-ylidene]acetonitrile?
The IUPAC name of (2Z)-2-(2-chloropyrimidin-4-yl)-2-[5-(trifluoromethyl)-3H-1,3-benzothiazol-2-ylidene]acetonitrile (CID 11268256) is (2Z)-2-(2-chloropyrimidin-4-yl)-2-[5-(trifluoromethyl)-3H-1,3-benzothiazol-2-ylidene]acetonitrile.
What is the SMILES notation for (2Z)-2-(2-chloropyrimidin-4-yl)-2-[5-(trifluoromethyl)-3H-1,3-benzothiazol-2-ylidene]acetonitrile?
The canonical SMILES for (2Z)-2-(2-chloropyrimidin-4-yl)-2-[5-(trifluoromethyl)-3H-1,3-benzothiazol-2-ylidene]acetonitrile is N#C/C(=C1/Nc2cc(C(F)(F)F)ccc2S1)c1ccnc(Cl)n1.
What is the InChIKey of (2Z)-2-(2-chloropyrimidin-4-yl)-2-[5-(trifluoromethyl)-3H-1,3-benzothiazol-2-ylidene]acetonitrile?
The InChIKey is DDJSHENQAINBKH-XYOKQWHBSA-N. The full InChI is InChI=1S/C14H6ClF3N4S/c15-13-20-4-3-9(22-13)8(6-19)12-21-10-5-7(14(16,17)18)1-2-11(10)23-12/h1-5,21H/b12-8+.
What are the key properties of (2Z)-2-(2-chloropyrimidin-4-yl)-2-[5-(trifluoromethyl)-3H-1,3-benzothiazol-2-ylidene]acetonitrile?
(2Z)-2-(2-chloropyrimidin-4-yl)-2-[5-(trifluoromethyl)-3H-1,3-benzothiazol-2-ylidene]acetonitrile has a molecular weight of 354.74 g/mol, XLogP of 4.56, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(2-chloropyrimidin-4-yl)-2-[5-(trifluoromethyl)-3H-1,3-benzothiazol-2-ylidene]acetonitrile is sourced from PubChem (CID 11268256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).