3-[2-[3-(5-chloro-2,4-dihydroxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C17H15ClN4O4S2 — CID 136500525

IUPAC3-[2-[3-(5-chloro-2,4-dihydroxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C(CN1C(=O)CSC1=S)N1CCc2[nH]nc(-c3cc(Cl)c(O)cc3O)c2C1
InChIInChI=1S/C17H15ClN4O4S2/c18-10-3-8(12(23)4-13(10)24)16-9-5-21(2-1-11(9)19-20-16)14(25)6-22-15(26)7-28-17(22)27/h3-4,23-24H,1-2,5-7H2,(H,19,20)
InChIKeyWTOQAZYZTIHXSL-UHFFFAOYSA-N
MW438.92 g/mol
LogP1.89
Rot. Bonds3

About 3-[2-[3-(5-chloro-2,4-dihydroxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl]-2-sulfanylidene-1,3-thiazolidin-4-one

3-[2-[3-(5-chloro-2,4-dihydroxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 136500525) has the molecular formula C17H15ClN4O4S2 and a molecular weight of 438.92 g/mol. Its IUPAC name is 3-[2-[3-(5-chloro-2,4-dihydroxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-[2-[3-(5-chloro-2,4-dihydroxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID136500525
Molecular FormulaC17H15ClN4O4S2
Molecular Weight438.92 g/mol
Exact Mass438.02
IUPAC Name3-[2-[3-(5-chloro-2,4-dihydroxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C(CN1C(=O)CSC1=S)N1CCc2[nH]nc(-c3cc(Cl)c(O)cc3O)c2C1
InChIInChI=1S/C17H15ClN4O4S2/c18-10-3-8(12(23)4-13(10)24)16-9-5-21(2-1-11(9)19-20-16)14(25)6-22-15(26)7-28-17(22)27/h3-4,23-24H,1-2,5-7H2,(H,19,20)
InChIKeyWTOQAZYZTIHXSL-UHFFFAOYSA-N
XLogP1.89
TPSA109.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.92
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[3-(5-chloro-2,4-dihydroxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(5-methylthiophen-2-yl)methanone
CID 136500667
2-[3-(5-chloro-2,4-dihydroxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]acetic acid;dihydrochloride
CID 136500552
[3-(5-chloro-2,4-dihydroxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-[(2S)-pyrrolidin-2-yl]methanone
CID 136500445
[3-(5-chloro-2,4-dihydroxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 136500586
[3-(5-chloro-2,4-dihydroxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-[4-(1,1-dihydroxy-1,4-thiazinan-4-yl)phenyl]methanone
CID 136500679
[3-(5-chloro-2,4-dihydroxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(5-chloro-1H-indol-2-yl)methanone
CID 136500492
[3-(5-chloro-2,4-dihydroxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-[(1S,3R)-3-methoxycyclohexyl]methanone
CID 136500482
1-[2-[3-(2-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl]pyrrolidin-2-one
CID 25287605
4-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-6-chlorobenzene-1,3-diol
CID 136500628
2-[4-[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-4-oxobutyl]isoindole-1,3-dione
CID 108750173
2-amino-1-[3-(2-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 56750876
1-[3-(5-chlorothiophen-2-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 10265757

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(5-chloro-2,4-dihydroxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-[2-[3-(5-chloro-2,4-dihydroxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 136500525) is 3-[2-[3-(5-chloro-2,4-dihydroxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-[2-[3-(5-chloro-2,4-dihydroxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-[2-[3-(5-chloro-2,4-dihydroxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C(CN1C(=O)CSC1=S)N1CCc2[nH]nc(-c3cc(Cl)c(O)cc3O)c2C1.
What is the InChIKey of 3-[2-[3-(5-chloro-2,4-dihydroxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is WTOQAZYZTIHXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O4S2/c18-10-3-8(12(23)4-13(10)24)16-9-5-21(2-1-11(9)19-20-16)14(25)6-22-15(26)7-28-17(22)27/h3-4,23-24H,1-2,5-7H2,(H,19,20).
What are the key properties of 3-[2-[3-(5-chloro-2,4-dihydroxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-[2-[3-(5-chloro-2,4-dihydroxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 438.92 g/mol, XLogP of 1.89, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(5-chloro-2,4-dihydroxyphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 136500525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).