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

C29H25N5OS — CID 171342799

IUPAC(2Z)-2-[3-(1-benzylindol-3-yl)-1-(2-ethylphenyl)pyrazol-5-yl]imino-1,3-thiazolidin-4-one
SMILESCCc1ccccc1-n1nc(-c2cn(Cc3ccccc3)c3ccccc23)cc1/N=C1/NC(=O)CS1
InChIInChI=1S/C29H25N5OS/c1-2-21-12-6-8-14-25(21)34-27(30-29-31-28(35)19-36-29)16-24(32-34)23-18-33(17-20-10-4-3-5-11-20)26-15-9-7-13-22(23)26/h3-16,18H,2,17,19H2,1H3,(H,30,31,35)
InChIKeyJLIPYOZXPUWWJS-UHFFFAOYSA-N
MW491.62 g/mol
LogP5.96
Rot. Bonds6

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

(2Z)-2-[3-(1-benzylindol-3-yl)-1-(2-ethylphenyl)pyrazol-5-yl]imino-1,3-thiazolidin-4-one (PubChem CID 171342799) has the molecular formula C29H25N5OS and a molecular weight of 491.62 g/mol. Its IUPAC name is (2Z)-2-[3-(1-benzylindol-3-yl)-1-(2-ethylphenyl)pyrazol-5-yl]imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2Z)-2-[3-(1-benzylindol-3-yl)-1-(2-ethylphenyl)pyrazol-5-yl]imino-1,3-thiazolidin-4-one
PubChem CID171342799
Molecular FormulaC29H25N5OS
Molecular Weight491.62 g/mol
Exact Mass491.18
IUPAC Name(2Z)-2-[3-(1-benzylindol-3-yl)-1-(2-ethylphenyl)pyrazol-5-yl]imino-1,3-thiazolidin-4-one
SMILESCCc1ccccc1-n1nc(-c2cn(Cc3ccccc3)c3ccccc23)cc1/N=C1/NC(=O)CS1
InChIInChI=1S/C29H25N5OS/c1-2-21-12-6-8-14-25(21)34-27(30-29-31-28(35)19-36-29)16-24(32-34)23-18-33(17-20-10-4-3-5-11-20)26-15-9-7-13-22(23)26/h3-16,18H,2,17,19H2,1H3,(H,30,31,35)
InChIKeyJLIPYOZXPUWWJS-UHFFFAOYSA-N
XLogP5.96
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.62
LogP ≤ 55.96
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-[3-(1-benzylindol-3-yl)-1-(2-ethylphenyl)pyrazol-5-yl]imino-1,3-thiazolidin-4-one?
The IUPAC name of (2Z)-2-[3-(1-benzylindol-3-yl)-1-(2-ethylphenyl)pyrazol-5-yl]imino-1,3-thiazolidin-4-one (CID 171342799) is (2Z)-2-[3-(1-benzylindol-3-yl)-1-(2-ethylphenyl)pyrazol-5-yl]imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (2Z)-2-[3-(1-benzylindol-3-yl)-1-(2-ethylphenyl)pyrazol-5-yl]imino-1,3-thiazolidin-4-one?
The canonical SMILES for (2Z)-2-[3-(1-benzylindol-3-yl)-1-(2-ethylphenyl)pyrazol-5-yl]imino-1,3-thiazolidin-4-one is CCc1ccccc1-n1nc(-c2cn(Cc3ccccc3)c3ccccc23)cc1/N=C1/NC(=O)CS1.
What is the InChIKey of (2Z)-2-[3-(1-benzylindol-3-yl)-1-(2-ethylphenyl)pyrazol-5-yl]imino-1,3-thiazolidin-4-one?
The InChIKey is JLIPYOZXPUWWJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N5OS/c1-2-21-12-6-8-14-25(21)34-27(30-29-31-28(35)19-36-29)16-24(32-34)23-18-33(17-20-10-4-3-5-11-20)26-15-9-7-13-22(23)26/h3-16,18H,2,17,19H2,1H3,(H,30,31,35).
What are the key properties of (2Z)-2-[3-(1-benzylindol-3-yl)-1-(2-ethylphenyl)pyrazol-5-yl]imino-1,3-thiazolidin-4-one?
(2Z)-2-[3-(1-benzylindol-3-yl)-1-(2-ethylphenyl)pyrazol-5-yl]imino-1,3-thiazolidin-4-one has a molecular weight of 491.62 g/mol, XLogP of 5.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[3-(1-benzylindol-3-yl)-1-(2-ethylphenyl)pyrazol-5-yl]imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 171342799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).