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

C28H22ClN5O2S — CID 171354905

IUPAC(2Z)-2-[3-(1-benzyl-5-methoxyindol-3-yl)-1-(4-chlorophenyl)pyrazol-5-yl]imino-1,3-thiazolidin-4-one
SMILESCOc1ccc2c(c1)c(-c1cc(/N=C3/NC(=O)CS3)n(-c3ccc(Cl)cc3)n1)cn2Cc1ccccc1
InChIInChI=1S/C28H22ClN5O2S/c1-36-21-11-12-25-22(13-21)23(16-33(25)15-18-5-3-2-4-6-18)24-14-26(30-28-31-27(35)17-37-28)34(32-24)20-9-7-19(29)8-10-20/h2-14,16H,15,17H2,1H3,(H,30,31,35)
InChIKeyPWWHVXTVIFQHRZ-UHFFFAOYSA-N
MW528.04 g/mol
LogP6.05
Rot. Bonds6

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

(2Z)-2-[3-(1-benzyl-5-methoxyindol-3-yl)-1-(4-chlorophenyl)pyrazol-5-yl]imino-1,3-thiazolidin-4-one (PubChem CID 171354905) has the molecular formula C28H22ClN5O2S and a molecular weight of 528.04 g/mol. Its IUPAC name is (2Z)-2-[3-(1-benzyl-5-methoxyindol-3-yl)-1-(4-chlorophenyl)pyrazol-5-yl]imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2Z)-2-[3-(1-benzyl-5-methoxyindol-3-yl)-1-(4-chlorophenyl)pyrazol-5-yl]imino-1,3-thiazolidin-4-one
PubChem CID171354905
Molecular FormulaC28H22ClN5O2S
Molecular Weight528.04 g/mol
Exact Mass527.12
IUPAC Name(2Z)-2-[3-(1-benzyl-5-methoxyindol-3-yl)-1-(4-chlorophenyl)pyrazol-5-yl]imino-1,3-thiazolidin-4-one
SMILESCOc1ccc2c(c1)c(-c1cc(/N=C3/NC(=O)CS3)n(-c3ccc(Cl)cc3)n1)cn2Cc1ccccc1
InChIInChI=1S/C28H22ClN5O2S/c1-36-21-11-12-25-22(13-21)23(16-33(25)15-18-5-3-2-4-6-18)24-14-26(30-28-31-27(35)17-37-28)34(32-24)20-9-7-19(29)8-10-20/h2-14,16H,15,17H2,1H3,(H,30,31,35)
InChIKeyPWWHVXTVIFQHRZ-UHFFFAOYSA-N
XLogP6.05
TPSA73.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.04
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-benzyl-5-methoxyindol-3-yl)-1-(4-chlorophenyl)pyrazol-5-yl]imino-1,3-thiazolidin-4-one?
The IUPAC name of (2Z)-2-[3-(1-benzyl-5-methoxyindol-3-yl)-1-(4-chlorophenyl)pyrazol-5-yl]imino-1,3-thiazolidin-4-one (CID 171354905) is (2Z)-2-[3-(1-benzyl-5-methoxyindol-3-yl)-1-(4-chlorophenyl)pyrazol-5-yl]imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (2Z)-2-[3-(1-benzyl-5-methoxyindol-3-yl)-1-(4-chlorophenyl)pyrazol-5-yl]imino-1,3-thiazolidin-4-one?
The canonical SMILES for (2Z)-2-[3-(1-benzyl-5-methoxyindol-3-yl)-1-(4-chlorophenyl)pyrazol-5-yl]imino-1,3-thiazolidin-4-one is COc1ccc2c(c1)c(-c1cc(/N=C3/NC(=O)CS3)n(-c3ccc(Cl)cc3)n1)cn2Cc1ccccc1.
What is the InChIKey of (2Z)-2-[3-(1-benzyl-5-methoxyindol-3-yl)-1-(4-chlorophenyl)pyrazol-5-yl]imino-1,3-thiazolidin-4-one?
The InChIKey is PWWHVXTVIFQHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClN5O2S/c1-36-21-11-12-25-22(13-21)23(16-33(25)15-18-5-3-2-4-6-18)24-14-26(30-28-31-27(35)17-37-28)34(32-24)20-9-7-19(29)8-10-20/h2-14,16H,15,17H2,1H3,(H,30,31,35).
What are the key properties of (2Z)-2-[3-(1-benzyl-5-methoxyindol-3-yl)-1-(4-chlorophenyl)pyrazol-5-yl]imino-1,3-thiazolidin-4-one?
(2Z)-2-[3-(1-benzyl-5-methoxyindol-3-yl)-1-(4-chlorophenyl)pyrazol-5-yl]imino-1,3-thiazolidin-4-one has a molecular weight of 528.04 g/mol, XLogP of 6.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[3-(1-benzyl-5-methoxyindol-3-yl)-1-(4-chlorophenyl)pyrazol-5-yl]imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 171354905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).