(2S)-3-(furan-2-ylmethyl)-2-[1-[(3-methylphenyl)methyl]triazol-4-yl]-1,3-thiazolidin-4-one

C18H18N4O2S — CID 99964513

IUPAC(2S)-3-(furan-2-ylmethyl)-2-[1-[(3-methylphenyl)methyl]triazol-4-yl]-1,3-thiazolidin-4-one
SMILESCc1cccc(Cn2cc([C@@H]3SCC(=O)N3Cc3ccco3)nn2)c1
InChIInChI=1S/C18H18N4O2S/c1-13-4-2-5-14(8-13)9-21-11-16(19-20-21)18-22(17(23)12-25-18)10-15-6-3-7-24-15/h2-8,11,18H,9-10,12H2,1H3/t18-/m0/s1
InChIKeyUTSFVPMJDJZZFF-SFHVURJKSA-N
MW354.44 g/mol
LogP3.00
Rot. Bonds5

About (2S)-3-(furan-2-ylmethyl)-2-[1-[(3-methylphenyl)methyl]triazol-4-yl]-1,3-thiazolidin-4-one

(2S)-3-(furan-2-ylmethyl)-2-[1-[(3-methylphenyl)methyl]triazol-4-yl]-1,3-thiazolidin-4-one (PubChem CID 99964513) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is (2S)-3-(furan-2-ylmethyl)-2-[1-[(3-methylphenyl)methyl]triazol-4-yl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2S)-3-(furan-2-ylmethyl)-2-[1-[(3-methylphenyl)methyl]triazol-4-yl]-1,3-thiazolidin-4-one
PubChem CID99964513
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC Name(2S)-3-(furan-2-ylmethyl)-2-[1-[(3-methylphenyl)methyl]triazol-4-yl]-1,3-thiazolidin-4-one
SMILESCc1cccc(Cn2cc([C@@H]3SCC(=O)N3Cc3ccco3)nn2)c1
InChIInChI=1S/C18H18N4O2S/c1-13-4-2-5-14(8-13)9-21-11-16(19-20-21)18-22(17(23)12-25-18)10-15-6-3-7-24-15/h2-8,11,18H,9-10,12H2,1H3/t18-/m0/s1
InChIKeyUTSFVPMJDJZZFF-SFHVURJKSA-N
XLogP3.00
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-3-(furan-2-ylmethyl)-2-[1-[(4-methylphenyl)methyl]triazol-4-yl]-1,3-thiazolidin-4-one
CID 99964515
(2R)-2-[1-[(2-bromophenyl)methyl]triazol-4-yl]-3-(furan-2-ylmethyl)-1,3-thiazolidin-4-one
CID 99964550
(2R)-3-ethyl-2-[1-[(4-methylphenyl)methyl]triazol-4-yl]-1,3-thiazolidin-4-one
CID 99966098
(2S)-3-ethyl-2-[1-[(3-methoxyphenyl)methyl]triazol-4-yl]-1,3-thiazolidin-4-one
CID 99966123
(2R)-3-benzyl-2-[1-[(4-fluorophenyl)methyl]triazol-4-yl]-1,3-thiazolidin-4-one
CID 99964469
(2R)-3-benzyl-2-[1-[(2-chlorophenyl)methyl]triazol-4-yl]-1,3-thiazolidin-4-one
CID 99964457
3-(furan-2-ylmethyl)-2-(2,3,4,5,6-pentafluorophenyl)-1,3-thiazolidin-4-one
CID 6482984
(2S)-3-[(3-methylphenyl)methyl]-2-[1-[(3-methylphenyl)methyl]triazol-4-yl]-1,3-oxazolidine
CID 99966663
(2R)-2-[1-[(4-ethylphenyl)methyl]triazol-4-yl]-3-(2-methoxyethyl)-1,3-thiazolidin-4-one
CID 99964594
2-[1-[(4-bromophenyl)methyl]triazol-4-yl]-3-(2-methoxyethyl)-1,3-thiazolidin-4-one
CID 132660640
(2R)-3-(furan-2-ylmethyl)-2-(1-phenylpyrrol-3-yl)-1,3-thiazolidin-4-one
CID 99964311
2-[1-[(4-chlorophenyl)methyl]triazol-4-yl]-3-[(3-methylphenyl)methyl]-1,3-oxazolidine
CID 132655336

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(furan-2-ylmethyl)-2-[1-[(3-methylphenyl)methyl]triazol-4-yl]-1,3-thiazolidin-4-one?
The IUPAC name of (2S)-3-(furan-2-ylmethyl)-2-[1-[(3-methylphenyl)methyl]triazol-4-yl]-1,3-thiazolidin-4-one (CID 99964513) is (2S)-3-(furan-2-ylmethyl)-2-[1-[(3-methylphenyl)methyl]triazol-4-yl]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2S)-3-(furan-2-ylmethyl)-2-[1-[(3-methylphenyl)methyl]triazol-4-yl]-1,3-thiazolidin-4-one?
The canonical SMILES for (2S)-3-(furan-2-ylmethyl)-2-[1-[(3-methylphenyl)methyl]triazol-4-yl]-1,3-thiazolidin-4-one is Cc1cccc(Cn2cc([C@@H]3SCC(=O)N3Cc3ccco3)nn2)c1.
What is the InChIKey of (2S)-3-(furan-2-ylmethyl)-2-[1-[(3-methylphenyl)methyl]triazol-4-yl]-1,3-thiazolidin-4-one?
The InChIKey is UTSFVPMJDJZZFF-SFHVURJKSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-13-4-2-5-14(8-13)9-21-11-16(19-20-21)18-22(17(23)12-25-18)10-15-6-3-7-24-15/h2-8,11,18H,9-10,12H2,1H3/t18-/m0/s1.
What are the key properties of (2S)-3-(furan-2-ylmethyl)-2-[1-[(3-methylphenyl)methyl]triazol-4-yl]-1,3-thiazolidin-4-one?
(2S)-3-(furan-2-ylmethyl)-2-[1-[(3-methylphenyl)methyl]triazol-4-yl]-1,3-thiazolidin-4-one has a molecular weight of 354.44 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(furan-2-ylmethyl)-2-[1-[(3-methylphenyl)methyl]triazol-4-yl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 99964513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).