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

C21H16ClN5OS — CID 171356072

IUPAC(2Z)-2-[1-(4-chlorophenyl)-3-(1-methylindol-3-yl)pyrazol-5-yl]imino-1,3-thiazolidin-4-one
SMILESCn1cc(-c2cc(/N=C3/NC(=O)CS3)n(-c3ccc(Cl)cc3)n2)c2ccccc21
InChIInChI=1S/C21H16ClN5OS/c1-26-11-16(15-4-2-3-5-18(15)26)17-10-19(23-21-24-20(28)12-29-21)27(25-17)14-8-6-13(22)7-9-14/h2-11H,12H2,1H3,(H,23,24,28)
InChIKeyXIHIFBBFYMBMAQ-UHFFFAOYSA-N
MW421.91 g/mol
LogP4.53
Rot. Bonds3

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

(2Z)-2-[1-(4-chlorophenyl)-3-(1-methylindol-3-yl)pyrazol-5-yl]imino-1,3-thiazolidin-4-one (PubChem CID 171356072) has the molecular formula C21H16ClN5OS and a molecular weight of 421.91 g/mol. Its IUPAC name is (2Z)-2-[1-(4-chlorophenyl)-3-(1-methylindol-3-yl)pyrazol-5-yl]imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2Z)-2-[1-(4-chlorophenyl)-3-(1-methylindol-3-yl)pyrazol-5-yl]imino-1,3-thiazolidin-4-one
PubChem CID171356072
Molecular FormulaC21H16ClN5OS
Molecular Weight421.91 g/mol
Exact Mass421.08
IUPAC Name(2Z)-2-[1-(4-chlorophenyl)-3-(1-methylindol-3-yl)pyrazol-5-yl]imino-1,3-thiazolidin-4-one
SMILESCn1cc(-c2cc(/N=C3/NC(=O)CS3)n(-c3ccc(Cl)cc3)n2)c2ccccc21
InChIInChI=1S/C21H16ClN5OS/c1-26-11-16(15-4-2-3-5-18(15)26)17-10-19(23-21-24-20(28)12-29-21)27(25-17)14-8-6-13(22)7-9-14/h2-11H,12H2,1H3,(H,23,24,28)
InChIKeyXIHIFBBFYMBMAQ-UHFFFAOYSA-N
XLogP4.53
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.91
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[1-(4-chlorophenyl)-3-(1-methylindol-3-yl)pyrazol-5-yl]imino-1,3-thiazolidin-4-one?
The IUPAC name of (2Z)-2-[1-(4-chlorophenyl)-3-(1-methylindol-3-yl)pyrazol-5-yl]imino-1,3-thiazolidin-4-one (CID 171356072) is (2Z)-2-[1-(4-chlorophenyl)-3-(1-methylindol-3-yl)pyrazol-5-yl]imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (2Z)-2-[1-(4-chlorophenyl)-3-(1-methylindol-3-yl)pyrazol-5-yl]imino-1,3-thiazolidin-4-one?
The canonical SMILES for (2Z)-2-[1-(4-chlorophenyl)-3-(1-methylindol-3-yl)pyrazol-5-yl]imino-1,3-thiazolidin-4-one is Cn1cc(-c2cc(/N=C3/NC(=O)CS3)n(-c3ccc(Cl)cc3)n2)c2ccccc21.
What is the InChIKey of (2Z)-2-[1-(4-chlorophenyl)-3-(1-methylindol-3-yl)pyrazol-5-yl]imino-1,3-thiazolidin-4-one?
The InChIKey is XIHIFBBFYMBMAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN5OS/c1-26-11-16(15-4-2-3-5-18(15)26)17-10-19(23-21-24-20(28)12-29-21)27(25-17)14-8-6-13(22)7-9-14/h2-11H,12H2,1H3,(H,23,24,28).
What are the key properties of (2Z)-2-[1-(4-chlorophenyl)-3-(1-methylindol-3-yl)pyrazol-5-yl]imino-1,3-thiazolidin-4-one?
(2Z)-2-[1-(4-chlorophenyl)-3-(1-methylindol-3-yl)pyrazol-5-yl]imino-1,3-thiazolidin-4-one has a molecular weight of 421.91 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[1-(4-chlorophenyl)-3-(1-methylindol-3-yl)pyrazol-5-yl]imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 171356072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).