(2S)-3-ethyl-2-[1-[(3-methoxyphenyl)methyl]triazol-4-yl]-1,3-thiazolidin-4-one

C15H18N4O2S — CID 99966123

IUPAC(2S)-3-ethyl-2-[1-[(3-methoxyphenyl)methyl]triazol-4-yl]-1,3-thiazolidin-4-one
SMILESCCN1C(=O)CS[C@H]1c1cn(Cc2cccc(OC)c2)nn1
InChIInChI=1S/C15H18N4O2S/c1-3-19-14(20)10-22-15(19)13-9-18(17-16-13)8-11-5-4-6-12(7-11)21-2/h4-7,9,15H,3,8,10H2,1-2H3/t15-/m0/s1
InChIKeyCYDNRPAOSFNOPE-HNNXBMFYSA-N
MW318.40 g/mol
LogP1.93
Rot. Bonds5

About (2S)-3-ethyl-2-[1-[(3-methoxyphenyl)methyl]triazol-4-yl]-1,3-thiazolidin-4-one

(2S)-3-ethyl-2-[1-[(3-methoxyphenyl)methyl]triazol-4-yl]-1,3-thiazolidin-4-one (PubChem CID 99966123) has the molecular formula C15H18N4O2S and a molecular weight of 318.40 g/mol. Its IUPAC name is (2S)-3-ethyl-2-[1-[(3-methoxyphenyl)methyl]triazol-4-yl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2S)-3-ethyl-2-[1-[(3-methoxyphenyl)methyl]triazol-4-yl]-1,3-thiazolidin-4-one
PubChem CID99966123
Molecular FormulaC15H18N4O2S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Name(2S)-3-ethyl-2-[1-[(3-methoxyphenyl)methyl]triazol-4-yl]-1,3-thiazolidin-4-one
SMILESCCN1C(=O)CS[C@H]1c1cn(Cc2cccc(OC)c2)nn1
InChIInChI=1S/C15H18N4O2S/c1-3-19-14(20)10-22-15(19)13-9-18(17-16-13)8-11-5-4-6-12(7-11)21-2/h4-7,9,15H,3,8,10H2,1-2H3/t15-/m0/s1
InChIKeyCYDNRPAOSFNOPE-HNNXBMFYSA-N
XLogP1.93
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-3-ethyl-2-[1-[(4-methylphenyl)methyl]triazol-4-yl]-1,3-thiazolidin-4-one
CID 99966098
(2R)-2-[1-[(4-ethylphenyl)methyl]triazol-4-yl]-3-(2-methoxyethyl)-1,3-thiazolidin-4-one
CID 99964594
(2R)-3-benzyl-2-[1-[(4-fluorophenyl)methyl]triazol-4-yl]-1,3-thiazolidin-4-one
CID 99964469
2-[1-[(4-ethoxyphenyl)methyl]triazol-4-yl]-3-(2-methoxyethyl)-1,3-thiazolidin-4-one
CID 132654512
3-[(3-methoxyphenyl)methyl]-2-(5-methylthiophen-2-yl)-1,3-thiazolidin-4-one
CID 23762836
(2S)-3-(furan-2-ylmethyl)-2-[1-[(3-methylphenyl)methyl]triazol-4-yl]-1,3-thiazolidin-4-one
CID 99964513
(2S)-3-(furan-2-ylmethyl)-2-[1-[(4-methylphenyl)methyl]triazol-4-yl]-1,3-thiazolidin-4-one
CID 99964515
3-[(3,4-dimethoxyphenyl)methyl]-2-(3-ethoxyphenyl)-1,3-thiazolidin-4-one
CID 4995225
(2S)-2-[1-[(2-ethoxyphenyl)methyl]triazol-4-yl]-3-(2-methoxyethyl)-1,3-thiazolidin-4-one
CID 99964605
2-[1-[(2-bromophenyl)methyl]triazol-4-yl]-3-(2-methoxyethyl)-1,3-thiazolidin-4-one
CID 132660638
2-(2,6-dimethoxyphenyl)-3-[(3-methoxyphenyl)methyl]-1,3-thiazinan-4-one
CID 3393859
3-ethyl-2-[3-(trifluoromethoxy)phenyl]-1,3-thiazolidin-4-one
CID 3304214

Frequently Asked Questions

What is the IUPAC name of (2S)-3-ethyl-2-[1-[(3-methoxyphenyl)methyl]triazol-4-yl]-1,3-thiazolidin-4-one?
The IUPAC name of (2S)-3-ethyl-2-[1-[(3-methoxyphenyl)methyl]triazol-4-yl]-1,3-thiazolidin-4-one (CID 99966123) is (2S)-3-ethyl-2-[1-[(3-methoxyphenyl)methyl]triazol-4-yl]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2S)-3-ethyl-2-[1-[(3-methoxyphenyl)methyl]triazol-4-yl]-1,3-thiazolidin-4-one?
The canonical SMILES for (2S)-3-ethyl-2-[1-[(3-methoxyphenyl)methyl]triazol-4-yl]-1,3-thiazolidin-4-one is CCN1C(=O)CS[C@H]1c1cn(Cc2cccc(OC)c2)nn1.
What is the InChIKey of (2S)-3-ethyl-2-[1-[(3-methoxyphenyl)methyl]triazol-4-yl]-1,3-thiazolidin-4-one?
The InChIKey is CYDNRPAOSFNOPE-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H18N4O2S/c1-3-19-14(20)10-22-15(19)13-9-18(17-16-13)8-11-5-4-6-12(7-11)21-2/h4-7,9,15H,3,8,10H2,1-2H3/t15-/m0/s1.
What are the key properties of (2S)-3-ethyl-2-[1-[(3-methoxyphenyl)methyl]triazol-4-yl]-1,3-thiazolidin-4-one?
(2S)-3-ethyl-2-[1-[(3-methoxyphenyl)methyl]triazol-4-yl]-1,3-thiazolidin-4-one has a molecular weight of 318.40 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-ethyl-2-[1-[(3-methoxyphenyl)methyl]triazol-4-yl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 99966123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).