(2Z)-2-[1-(3-chlorophenyl)-3-(5-methoxy-1-methylindol-3-yl)pyrazol-5-yl]imino-1,3-thiazolidin-4-one

C22H18ClN5O2S — CID 171354033

About (2Z)-2-[1-(3-chlorophenyl)-3-(5-methoxy-1-methylindol-3-yl)pyrazol-5-yl]imino-1,3-thiazolidin-4-one

(2Z)-2-[1-(3-chlorophenyl)-3-(5-methoxy-1-methylindol-3-yl)pyrazol-5-yl]imino-1,3-thiazolidin-4-one (PubChem CID 171354033) has the molecular formula C22H18ClN5O2S and a molecular weight of 451.94 g/mol. Its IUPAC name is (2Z)-2-[1-(3-chlorophenyl)-3-(5-methoxy-1-methylindol-3-yl)pyrazol-5-yl]imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2Z)-2-[1-(3-chlorophenyl)-3-(5-methoxy-1-methylindol-3-yl)pyrazol-5-yl]imino-1,3-thiazolidin-4-one
• PubChem CID: 171354033
• Molecular Formula: C22H18ClN5O2S
• Molecular Weight: 451.94 g/mol
• Exact Mass: 451.09
• IUPAC Name: (2Z)-2-[1-(3-chlorophenyl)-3-(5-methoxy-1-methylindol-3-yl)pyrazol-5-yl]imino-1,3-thiazolidin-4-one
• SMILES: COc1ccc2c(c1)c(-c1cc(/N=C3/NC(=O)CS3)n(-c3cccc(Cl)c3)n1)cn2C
• InChI: InChI=1S/C22H18ClN5O2S/c1-27-11-17(16-9-15(30-2)6-7-19(16)27)18-10-20(24-22-25-21(29)12-31-22)28(26-18)14-5-3-4-13(23)8-14/h3-11H,12H2,1-2H3,(H,24,25,29)
• InChIKey: XZSKFJUZGDYTEC-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 73.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.94
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[1-(3-chlorophenyl)-3-(5-methoxy-1-methylindol-3-yl)pyrazol-5-yl]imino-1,3-thiazolidin-4-one?

The IUPAC name of (2Z)-2-[1-(3-chlorophenyl)-3-(5-methoxy-1-methylindol-3-yl)pyrazol-5-yl]imino-1,3-thiazolidin-4-one (CID 171354033) is (2Z)-2-[1-(3-chlorophenyl)-3-(5-methoxy-1-methylindol-3-yl)pyrazol-5-yl]imino-1,3-thiazolidin-4-one.

What is the SMILES notation for (2Z)-2-[1-(3-chlorophenyl)-3-(5-methoxy-1-methylindol-3-yl)pyrazol-5-yl]imino-1,3-thiazolidin-4-one?

The canonical SMILES for (2Z)-2-[1-(3-chlorophenyl)-3-(5-methoxy-1-methylindol-3-yl)pyrazol-5-yl]imino-1,3-thiazolidin-4-one is COc1ccc2c(c1)c(-c1cc(/N=C3/NC(=O)CS3)n(-c3cccc(Cl)c3)n1)cn2C.

What is the InChIKey of (2Z)-2-[1-(3-chlorophenyl)-3-(5-methoxy-1-methylindol-3-yl)pyrazol-5-yl]imino-1,3-thiazolidin-4-one?

The InChIKey is XZSKFJUZGDYTEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN5O2S/c1-27-11-17(16-9-15(30-2)6-7-19(16)27)18-10-20(24-22-25-21(29)12-31-22)28(26-18)14-5-3-4-13(23)8-14/h3-11H,12H2,1-2H3,(H,24,25,29).

What are the key properties of (2Z)-2-[1-(3-chlorophenyl)-3-(5-methoxy-1-methylindol-3-yl)pyrazol-5-yl]imino-1,3-thiazolidin-4-one?

(2Z)-2-[1-(3-chlorophenyl)-3-(5-methoxy-1-methylindol-3-yl)pyrazol-5-yl]imino-1,3-thiazolidin-4-one has a molecular weight of 451.94 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[1-(3-chlorophenyl)-3-(5-methoxy-1-methylindol-3-yl)pyrazol-5-yl]imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 171354033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).