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

C18H14ClN5S — CID 67068604

IUPAC(2Z)-2-[4-(4-chlorophenyl)-3H-1,3-thiazol-2-ylidene]-2-[2-(cyclopropylamino)pyrimidin-4-yl]acetonitrile
SMILESN#C/C(=C1/NC(c2ccc(Cl)cc2)=CS1)c1ccnc(NC2CC2)n1
InChIInChI=1S/C18H14ClN5S/c19-12-3-1-11(2-4-12)16-10-25-17(23-16)14(9-20)15-7-8-21-18(24-15)22-13-5-6-13/h1-4,7-8,10,13,23H,5-6H2,(H,21,22,24)/b17-14+
InChIKeyROFJKKSAKPNVGX-SAPNQHFASA-N
MW367.87 g/mol
LogP4.23
Rot. Bonds4

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

(2Z)-2-[4-(4-chlorophenyl)-3H-1,3-thiazol-2-ylidene]-2-[2-(cyclopropylamino)pyrimidin-4-yl]acetonitrile (PubChem CID 67068604) has the molecular formula C18H14ClN5S and a molecular weight of 367.87 g/mol. Its IUPAC name is (2Z)-2-[4-(4-chlorophenyl)-3H-1,3-thiazol-2-ylidene]-2-[2-(cyclopropylamino)pyrimidin-4-yl]acetonitrile.

Molecular Properties

Compound Name(2Z)-2-[4-(4-chlorophenyl)-3H-1,3-thiazol-2-ylidene]-2-[2-(cyclopropylamino)pyrimidin-4-yl]acetonitrile
PubChem CID67068604
Molecular FormulaC18H14ClN5S
Molecular Weight367.87 g/mol
Exact Mass367.07
IUPAC Name(2Z)-2-[4-(4-chlorophenyl)-3H-1,3-thiazol-2-ylidene]-2-[2-(cyclopropylamino)pyrimidin-4-yl]acetonitrile
SMILESN#C/C(=C1/NC(c2ccc(Cl)cc2)=CS1)c1ccnc(NC2CC2)n1
InChIInChI=1S/C18H14ClN5S/c19-12-3-1-11(2-4-12)16-10-25-17(23-16)14(9-20)15-7-8-21-18(24-15)22-13-5-6-13/h1-4,7-8,10,13,23H,5-6H2,(H,21,22,24)/b17-14+
InChIKeyROFJKKSAKPNVGX-SAPNQHFASA-N
XLogP4.23
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.87
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(4-chlorophenyl)-3H-1,3-thiazol-2-ylidene]-2-[2-(cyclopropylamino)pyrimidin-4-yl]acetonitrile?
The IUPAC name of (2Z)-2-[4-(4-chlorophenyl)-3H-1,3-thiazol-2-ylidene]-2-[2-(cyclopropylamino)pyrimidin-4-yl]acetonitrile (CID 67068604) is (2Z)-2-[4-(4-chlorophenyl)-3H-1,3-thiazol-2-ylidene]-2-[2-(cyclopropylamino)pyrimidin-4-yl]acetonitrile.
What is the SMILES notation for (2Z)-2-[4-(4-chlorophenyl)-3H-1,3-thiazol-2-ylidene]-2-[2-(cyclopropylamino)pyrimidin-4-yl]acetonitrile?
The canonical SMILES for (2Z)-2-[4-(4-chlorophenyl)-3H-1,3-thiazol-2-ylidene]-2-[2-(cyclopropylamino)pyrimidin-4-yl]acetonitrile is N#C/C(=C1/NC(c2ccc(Cl)cc2)=CS1)c1ccnc(NC2CC2)n1.
What is the InChIKey of (2Z)-2-[4-(4-chlorophenyl)-3H-1,3-thiazol-2-ylidene]-2-[2-(cyclopropylamino)pyrimidin-4-yl]acetonitrile?
The InChIKey is ROFJKKSAKPNVGX-SAPNQHFASA-N. The full InChI is InChI=1S/C18H14ClN5S/c19-12-3-1-11(2-4-12)16-10-25-17(23-16)14(9-20)15-7-8-21-18(24-15)22-13-5-6-13/h1-4,7-8,10,13,23H,5-6H2,(H,21,22,24)/b17-14+.
What are the key properties of (2Z)-2-[4-(4-chlorophenyl)-3H-1,3-thiazol-2-ylidene]-2-[2-(cyclopropylamino)pyrimidin-4-yl]acetonitrile?
(2Z)-2-[4-(4-chlorophenyl)-3H-1,3-thiazol-2-ylidene]-2-[2-(cyclopropylamino)pyrimidin-4-yl]acetonitrile has a molecular weight of 367.87 g/mol, XLogP of 4.23, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[4-(4-chlorophenyl)-3H-1,3-thiazol-2-ylidene]-2-[2-(cyclopropylamino)pyrimidin-4-yl]acetonitrile is sourced from PubChem (CID 67068604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).