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

C22H18ClN5OS — CID 171348851

IUPAC(2Z)-2-[1-(4-chlorophenyl)-3-(1-ethylindol-3-yl)pyrazol-5-yl]imino-1,3-thiazolidin-4-one
SMILESCCn1cc(-c2cc(/N=C3/NC(=O)CS3)n(-c3ccc(Cl)cc3)n2)c2ccccc21
InChIInChI=1S/C22H18ClN5OS/c1-2-27-12-17(16-5-3-4-6-19(16)27)18-11-20(24-22-25-21(29)13-30-22)28(26-18)15-9-7-14(23)8-10-15/h3-12H,2,13H2,1H3,(H,24,25,29)
InChIKeyRLPRKUARQPXCBN-UHFFFAOYSA-N
MW435.94 g/mol
LogP5.02
Rot. Bonds4

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

(2Z)-2-[1-(4-chlorophenyl)-3-(1-ethylindol-3-yl)pyrazol-5-yl]imino-1,3-thiazolidin-4-one (PubChem CID 171348851) has the molecular formula C22H18ClN5OS and a molecular weight of 435.94 g/mol. Its IUPAC name is (2Z)-2-[1-(4-chlorophenyl)-3-(1-ethylindol-3-yl)pyrazol-5-yl]imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2Z)-2-[1-(4-chlorophenyl)-3-(1-ethylindol-3-yl)pyrazol-5-yl]imino-1,3-thiazolidin-4-one
PubChem CID171348851
Molecular FormulaC22H18ClN5OS
Molecular Weight435.94 g/mol
Exact Mass435.09
IUPAC Name(2Z)-2-[1-(4-chlorophenyl)-3-(1-ethylindol-3-yl)pyrazol-5-yl]imino-1,3-thiazolidin-4-one
SMILESCCn1cc(-c2cc(/N=C3/NC(=O)CS3)n(-c3ccc(Cl)cc3)n2)c2ccccc21
InChIInChI=1S/C22H18ClN5OS/c1-2-27-12-17(16-5-3-4-6-19(16)27)18-11-20(24-22-25-21(29)13-30-22)28(26-18)15-9-7-14(23)8-10-15/h3-12H,2,13H2,1H3,(H,24,25,29)
InChIKeyRLPRKUARQPXCBN-UHFFFAOYSA-N
XLogP5.02
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.94
LogP ≤ 55.02
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-ethylindol-3-yl)pyrazol-5-yl]imino-1,3-thiazolidin-4-one?
The IUPAC name of (2Z)-2-[1-(4-chlorophenyl)-3-(1-ethylindol-3-yl)pyrazol-5-yl]imino-1,3-thiazolidin-4-one (CID 171348851) is (2Z)-2-[1-(4-chlorophenyl)-3-(1-ethylindol-3-yl)pyrazol-5-yl]imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (2Z)-2-[1-(4-chlorophenyl)-3-(1-ethylindol-3-yl)pyrazol-5-yl]imino-1,3-thiazolidin-4-one?
The canonical SMILES for (2Z)-2-[1-(4-chlorophenyl)-3-(1-ethylindol-3-yl)pyrazol-5-yl]imino-1,3-thiazolidin-4-one is CCn1cc(-c2cc(/N=C3/NC(=O)CS3)n(-c3ccc(Cl)cc3)n2)c2ccccc21.
What is the InChIKey of (2Z)-2-[1-(4-chlorophenyl)-3-(1-ethylindol-3-yl)pyrazol-5-yl]imino-1,3-thiazolidin-4-one?
The InChIKey is RLPRKUARQPXCBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN5OS/c1-2-27-12-17(16-5-3-4-6-19(16)27)18-11-20(24-22-25-21(29)13-30-22)28(26-18)15-9-7-14(23)8-10-15/h3-12H,2,13H2,1H3,(H,24,25,29).
What are the key properties of (2Z)-2-[1-(4-chlorophenyl)-3-(1-ethylindol-3-yl)pyrazol-5-yl]imino-1,3-thiazolidin-4-one?
(2Z)-2-[1-(4-chlorophenyl)-3-(1-ethylindol-3-yl)pyrazol-5-yl]imino-1,3-thiazolidin-4-one has a molecular weight of 435.94 g/mol, XLogP of 5.02, 4 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-ethylindol-3-yl)pyrazol-5-yl]imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 171348851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).