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

C22H18ClN5O2S — CID 171354033

IUPAC(2Z)-2-[1-(3-chlorophenyl)-3-(5-methoxy-1-methylindol-3-yl)pyrazol-5-yl]imino-1,3-thiazolidin-4-one
SMILESCOc1ccc2c(c1)c(-c1cc(/N=C3/NC(=O)CS3)n(-c3cccc(Cl)c3)n1)cn2C
InChIInChI=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)
InChIKeyXZSKFJUZGDYTEC-UHFFFAOYSA-N
MW451.94 g/mol
LogP4.54
Rot. Bonds4

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 CID171354033
Molecular FormulaC22H18ClN5O2S
Molecular Weight451.94 g/mol
Exact Mass451.09
IUPAC Name(2Z)-2-[1-(3-chlorophenyl)-3-(5-methoxy-1-methylindol-3-yl)pyrazol-5-yl]imino-1,3-thiazolidin-4-one
SMILESCOc1ccc2c(c1)c(-c1cc(/N=C3/NC(=O)CS3)n(-c3cccc(Cl)c3)n1)cn2C
InChIInChI=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)
InChIKeyXZSKFJUZGDYTEC-UHFFFAOYSA-N
XLogP4.54
TPSA73.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.94
LogP ≤ 54.54
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-[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).