(2R)-2-(4-chlorophenyl)-5-methyl-3-[3-(4-methylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-1,3-thiazolidin-4-one

C17H21ClN6OS — CID 56593510

IUPAC(2R)-2-(4-chlorophenyl)-5-methyl-3-[3-(4-methylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-1,3-thiazolidin-4-one
SMILESCC1S[C@H](c2ccc(Cl)cc2)N(c2nc(N3CCN(C)CC3)n[nH]2)C1=O
InChIInChI=1S/C17H21ClN6OS/c1-11-14(25)24(15(26-11)12-3-5-13(18)6-4-12)17-19-16(20-21-17)23-9-7-22(2)8-10-23/h3-6,11,15H,7-10H2,1-2H3,(H,19,20,21)/t11?,15-/m1/s1
InChIKeyGDZSHLSNDYRBDU-JOPIAHFSSA-N
MW392.92 g/mol
LogP2.38
Rot. Bonds3

About (2R)-2-(4-chlorophenyl)-5-methyl-3-[3-(4-methylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-1,3-thiazolidin-4-one

(2R)-2-(4-chlorophenyl)-5-methyl-3-[3-(4-methylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-1,3-thiazolidin-4-one (PubChem CID 56593510) has the molecular formula C17H21ClN6OS and a molecular weight of 392.92 g/mol. Its IUPAC name is (2R)-2-(4-chlorophenyl)-5-methyl-3-[3-(4-methylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2R)-2-(4-chlorophenyl)-5-methyl-3-[3-(4-methylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-1,3-thiazolidin-4-one
PubChem CID56593510
Molecular FormulaC17H21ClN6OS
Molecular Weight392.92 g/mol
Exact Mass392.12
IUPAC Name(2R)-2-(4-chlorophenyl)-5-methyl-3-[3-(4-methylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-1,3-thiazolidin-4-one
SMILESCC1S[C@H](c2ccc(Cl)cc2)N(c2nc(N3CCN(C)CC3)n[nH]2)C1=O
InChIInChI=1S/C17H21ClN6OS/c1-11-14(25)24(15(26-11)12-3-5-13(18)6-4-12)17-19-16(20-21-17)23-9-7-22(2)8-10-23/h3-6,11,15H,7-10H2,1-2H3,(H,19,20,21)/t11?,15-/m1/s1
InChIKeyGDZSHLSNDYRBDU-JOPIAHFSSA-N
XLogP2.38
TPSA68.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.92
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-chlorophenyl)-5-methyl-3-[3-(4-methylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-1,3-thiazolidin-4-one?
The IUPAC name of (2R)-2-(4-chlorophenyl)-5-methyl-3-[3-(4-methylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-1,3-thiazolidin-4-one (CID 56593510) is (2R)-2-(4-chlorophenyl)-5-methyl-3-[3-(4-methylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2R)-2-(4-chlorophenyl)-5-methyl-3-[3-(4-methylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-1,3-thiazolidin-4-one?
The canonical SMILES for (2R)-2-(4-chlorophenyl)-5-methyl-3-[3-(4-methylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-1,3-thiazolidin-4-one is CC1S[C@H](c2ccc(Cl)cc2)N(c2nc(N3CCN(C)CC3)n[nH]2)C1=O.
What is the InChIKey of (2R)-2-(4-chlorophenyl)-5-methyl-3-[3-(4-methylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-1,3-thiazolidin-4-one?
The InChIKey is GDZSHLSNDYRBDU-JOPIAHFSSA-N. The full InChI is InChI=1S/C17H21ClN6OS/c1-11-14(25)24(15(26-11)12-3-5-13(18)6-4-12)17-19-16(20-21-17)23-9-7-22(2)8-10-23/h3-6,11,15H,7-10H2,1-2H3,(H,19,20,21)/t11?,15-/m1/s1.
What are the key properties of (2R)-2-(4-chlorophenyl)-5-methyl-3-[3-(4-methylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-1,3-thiazolidin-4-one?
(2R)-2-(4-chlorophenyl)-5-methyl-3-[3-(4-methylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-1,3-thiazolidin-4-one has a molecular weight of 392.92 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-chlorophenyl)-5-methyl-3-[3-(4-methylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 56593510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).