(2Z)-3-(4-benzhydrylpiperazin-1-yl)-2-[(5Z)-3-(2,4-dichlorophenyl)-4-oxo-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]-3-oxopropanenitrile

C35H27Cl2N5O2S — CID 99709462

About (2Z)-3-(4-benzhydrylpiperazin-1-yl)-2-[(5Z)-3-(2,4-dichlorophenyl)-4-oxo-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]-3-oxopropanenitrile

(2Z)-3-(4-benzhydrylpiperazin-1-yl)-2-[(5Z)-3-(2,4-dichlorophenyl)-4-oxo-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]-3-oxopropanenitrile (PubChem CID 99709462) has the molecular formula C35H27Cl2N5O2S and a molecular weight of 652.61 g/mol. Its IUPAC name is (2Z)-3-(4-benzhydrylpiperazin-1-yl)-2-[(5Z)-3-(2,4-dichlorophenyl)-4-oxo-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]-3-oxopropanenitrile.

Molecular Properties

• Compound Name: (2Z)-3-(4-benzhydrylpiperazin-1-yl)-2-[(5Z)-3-(2,4-dichlorophenyl)-4-oxo-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]-3-oxopropanenitrile
• PubChem CID: 99709462
• Molecular Formula: C35H27Cl2N5O2S
• Molecular Weight: 652.61 g/mol
• Exact Mass: 651.13
• IUPAC Name: (2Z)-3-(4-benzhydrylpiperazin-1-yl)-2-[(5Z)-3-(2,4-dichlorophenyl)-4-oxo-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]-3-oxopropanenitrile
• SMILES: N#C/C(C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)=c1/s/c(=C\c2ccccn2)c(=O)n1-c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C35H27Cl2N5O2S/c36-26-14-15-30(29(37)21-26)42-34(44)31(22-27-13-7-8-16-39-27)45-35(42)28(23-38)33(43)41-19-17-40(18-20-41)32(24-9-3-1-4-10-24)25-11-5-2-6-12-25/h1-16,21-22,32H,17-20H2/b31-22-,35-28-
• InChIKey: NQRDGCAYVAAGBW-ZAEVYKHVSA-N
• XLogP: 5.04
• TPSA: 82.23 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.61
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-(4-benzhydrylpiperazin-1-yl)-2-[(5Z)-3-(2,4-dichlorophenyl)-4-oxo-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]-3-oxopropanenitrile?

The IUPAC name of (2Z)-3-(4-benzhydrylpiperazin-1-yl)-2-[(5Z)-3-(2,4-dichlorophenyl)-4-oxo-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]-3-oxopropanenitrile (CID 99709462) is (2Z)-3-(4-benzhydrylpiperazin-1-yl)-2-[(5Z)-3-(2,4-dichlorophenyl)-4-oxo-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]-3-oxopropanenitrile.

What is the SMILES notation for (2Z)-3-(4-benzhydrylpiperazin-1-yl)-2-[(5Z)-3-(2,4-dichlorophenyl)-4-oxo-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]-3-oxopropanenitrile?

The canonical SMILES for (2Z)-3-(4-benzhydrylpiperazin-1-yl)-2-[(5Z)-3-(2,4-dichlorophenyl)-4-oxo-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]-3-oxopropanenitrile is N#C/C(C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)=c1/s/c(=C\c2ccccn2)c(=O)n1-c1ccc(Cl)cc1Cl.

What is the InChIKey of (2Z)-3-(4-benzhydrylpiperazin-1-yl)-2-[(5Z)-3-(2,4-dichlorophenyl)-4-oxo-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]-3-oxopropanenitrile?

The InChIKey is NQRDGCAYVAAGBW-ZAEVYKHVSA-N. The full InChI is InChI=1S/C35H27Cl2N5O2S/c36-26-14-15-30(29(37)21-26)42-34(44)31(22-27-13-7-8-16-39-27)45-35(42)28(23-38)33(43)41-19-17-40(18-20-41)32(24-9-3-1-4-10-24)25-11-5-2-6-12-25/h1-16,21-22,32H,17-20H2/b31-22-,35-28-.

What are the key properties of (2Z)-3-(4-benzhydrylpiperazin-1-yl)-2-[(5Z)-3-(2,4-dichlorophenyl)-4-oxo-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]-3-oxopropanenitrile?

(2Z)-3-(4-benzhydrylpiperazin-1-yl)-2-[(5Z)-3-(2,4-dichlorophenyl)-4-oxo-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]-3-oxopropanenitrile has a molecular weight of 652.61 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-3-(4-benzhydrylpiperazin-1-yl)-2-[(5Z)-3-(2,4-dichlorophenyl)-4-oxo-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-2-ylidene]-3-oxopropanenitrile is sourced from PubChem (CID 99709462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).