(2R)-2-(3,4-dimethoxyphenyl)-3-(3-morpholin-4-yl-1H-1,2,4-triazol-5-yl)-1,3-thiazolidin-4-one

C17H21N5O4S — CID 71592543

IUPAC(2R)-2-(3,4-dimethoxyphenyl)-3-(3-morpholin-4-yl-1H-1,2,4-triazol-5-yl)-1,3-thiazolidin-4-one
SMILESCOc1ccc([C@H]2SCC(=O)N2c2nc(N3CCOCC3)n[nH]2)cc1OC
InChIInChI=1S/C17H21N5O4S/c1-24-12-4-3-11(9-13(12)25-2)15-22(14(23)10-27-15)17-18-16(19-20-17)21-5-7-26-8-6-21/h3-4,9,15H,5-8,10H2,1-2H3,(H,18,19,20)/t15-/m1/s1
InChIKeyOKYVZVUDHBEMFF-OAHLLOKOSA-N
MW391.45 g/mol
LogP1.44
Rot. Bonds5

About (2R)-2-(3,4-dimethoxyphenyl)-3-(3-morpholin-4-yl-1H-1,2,4-triazol-5-yl)-1,3-thiazolidin-4-one

(2R)-2-(3,4-dimethoxyphenyl)-3-(3-morpholin-4-yl-1H-1,2,4-triazol-5-yl)-1,3-thiazolidin-4-one (PubChem CID 71592543) has the molecular formula C17H21N5O4S and a molecular weight of 391.45 g/mol. Its IUPAC name is (2R)-2-(3,4-dimethoxyphenyl)-3-(3-morpholin-4-yl-1H-1,2,4-triazol-5-yl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2R)-2-(3,4-dimethoxyphenyl)-3-(3-morpholin-4-yl-1H-1,2,4-triazol-5-yl)-1,3-thiazolidin-4-one
PubChem CID71592543
Molecular FormulaC17H21N5O4S
Molecular Weight391.45 g/mol
Exact Mass391.13
IUPAC Name(2R)-2-(3,4-dimethoxyphenyl)-3-(3-morpholin-4-yl-1H-1,2,4-triazol-5-yl)-1,3-thiazolidin-4-one
SMILESCOc1ccc([C@H]2SCC(=O)N2c2nc(N3CCOCC3)n[nH]2)cc1OC
InChIInChI=1S/C17H21N5O4S/c1-24-12-4-3-11(9-13(12)25-2)15-22(14(23)10-27-15)17-18-16(19-20-17)21-5-7-26-8-6-21/h3-4,9,15H,5-8,10H2,1-2H3,(H,18,19,20)/t15-/m1/s1
InChIKeyOKYVZVUDHBEMFF-OAHLLOKOSA-N
XLogP1.44
TPSA92.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3,4-dimethoxyphenyl)-3-(3-morpholin-4-yl-1H-1,2,4-triazol-5-yl)-1,3-thiazolidin-4-one?
The IUPAC name of (2R)-2-(3,4-dimethoxyphenyl)-3-(3-morpholin-4-yl-1H-1,2,4-triazol-5-yl)-1,3-thiazolidin-4-one (CID 71592543) is (2R)-2-(3,4-dimethoxyphenyl)-3-(3-morpholin-4-yl-1H-1,2,4-triazol-5-yl)-1,3-thiazolidin-4-one.
What is the SMILES notation for (2R)-2-(3,4-dimethoxyphenyl)-3-(3-morpholin-4-yl-1H-1,2,4-triazol-5-yl)-1,3-thiazolidin-4-one?
The canonical SMILES for (2R)-2-(3,4-dimethoxyphenyl)-3-(3-morpholin-4-yl-1H-1,2,4-triazol-5-yl)-1,3-thiazolidin-4-one is COc1ccc([C@H]2SCC(=O)N2c2nc(N3CCOCC3)n[nH]2)cc1OC.
What is the InChIKey of (2R)-2-(3,4-dimethoxyphenyl)-3-(3-morpholin-4-yl-1H-1,2,4-triazol-5-yl)-1,3-thiazolidin-4-one?
The InChIKey is OKYVZVUDHBEMFF-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H21N5O4S/c1-24-12-4-3-11(9-13(12)25-2)15-22(14(23)10-27-15)17-18-16(19-20-17)21-5-7-26-8-6-21/h3-4,9,15H,5-8,10H2,1-2H3,(H,18,19,20)/t15-/m1/s1.
What are the key properties of (2R)-2-(3,4-dimethoxyphenyl)-3-(3-morpholin-4-yl-1H-1,2,4-triazol-5-yl)-1,3-thiazolidin-4-one?
(2R)-2-(3,4-dimethoxyphenyl)-3-(3-morpholin-4-yl-1H-1,2,4-triazol-5-yl)-1,3-thiazolidin-4-one has a molecular weight of 391.45 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3,4-dimethoxyphenyl)-3-(3-morpholin-4-yl-1H-1,2,4-triazol-5-yl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 71592543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).