4-hydroxy-1-methyl-3-[(3S)-3-methyl-4-phenyl-5-sulfanylidene-1,2,4-triazolidin-3-yl]quinolin-2-one

C19H18N4O2S — CID 54746636

IUPAC4-hydroxy-1-methyl-3-[(3S)-3-methyl-4-phenyl-5-sulfanylidene-1,2,4-triazolidin-3-yl]quinolin-2-one
SMILESCn1c(=O)c([C@]2(C)NNC(=S)N2c2ccccc2)c(O)c2ccccc21
InChIInChI=1S/C19H18N4O2S/c1-19(21-20-18(26)23(19)12-8-4-3-5-9-12)15-16(24)13-10-6-7-11-14(13)22(2)17(15)25/h3-11,21,24H,1-2H3,(H,20,26)/t19-/m1/s1
InChIKeyJFCBHQOTWJRLFP-LJQANCHMSA-N
MW366.45 g/mol
LogP2.32
Rot. Bonds2

About 4-hydroxy-1-methyl-3-[(3S)-3-methyl-4-phenyl-5-sulfanylidene-1,2,4-triazolidin-3-yl]quinolin-2-one

4-hydroxy-1-methyl-3-[(3S)-3-methyl-4-phenyl-5-sulfanylidene-1,2,4-triazolidin-3-yl]quinolin-2-one (PubChem CID 54746636) has the molecular formula C19H18N4O2S and a molecular weight of 366.45 g/mol. Its IUPAC name is 4-hydroxy-1-methyl-3-[(3S)-3-methyl-4-phenyl-5-sulfanylidene-1,2,4-triazolidin-3-yl]quinolin-2-one.

Molecular Properties

Compound Name4-hydroxy-1-methyl-3-[(3S)-3-methyl-4-phenyl-5-sulfanylidene-1,2,4-triazolidin-3-yl]quinolin-2-one
PubChem CID54746636
Molecular FormulaC19H18N4O2S
Molecular Weight366.45 g/mol
Exact Mass366.12
IUPAC Name4-hydroxy-1-methyl-3-[(3S)-3-methyl-4-phenyl-5-sulfanylidene-1,2,4-triazolidin-3-yl]quinolin-2-one
SMILESCn1c(=O)c([C@]2(C)NNC(=S)N2c2ccccc2)c(O)c2ccccc21
InChIInChI=1S/C19H18N4O2S/c1-19(21-20-18(26)23(19)12-8-4-3-5-9-12)15-16(24)13-10-6-7-11-14(13)22(2)17(15)25/h3-11,21,24H,1-2H3,(H,20,26)/t19-/m1/s1
InChIKeyJFCBHQOTWJRLFP-LJQANCHMSA-N
XLogP2.32
TPSA69.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-methyl-3-[(3S)-3-methyl-4-phenyl-5-sulfanylidene-1,2,4-triazolidin-3-yl]quinolin-2-one?
The IUPAC name of 4-hydroxy-1-methyl-3-[(3S)-3-methyl-4-phenyl-5-sulfanylidene-1,2,4-triazolidin-3-yl]quinolin-2-one (CID 54746636) is 4-hydroxy-1-methyl-3-[(3S)-3-methyl-4-phenyl-5-sulfanylidene-1,2,4-triazolidin-3-yl]quinolin-2-one.
What is the SMILES notation for 4-hydroxy-1-methyl-3-[(3S)-3-methyl-4-phenyl-5-sulfanylidene-1,2,4-triazolidin-3-yl]quinolin-2-one?
The canonical SMILES for 4-hydroxy-1-methyl-3-[(3S)-3-methyl-4-phenyl-5-sulfanylidene-1,2,4-triazolidin-3-yl]quinolin-2-one is Cn1c(=O)c([C@]2(C)NNC(=S)N2c2ccccc2)c(O)c2ccccc21.
What is the InChIKey of 4-hydroxy-1-methyl-3-[(3S)-3-methyl-4-phenyl-5-sulfanylidene-1,2,4-triazolidin-3-yl]quinolin-2-one?
The InChIKey is JFCBHQOTWJRLFP-LJQANCHMSA-N. The full InChI is InChI=1S/C19H18N4O2S/c1-19(21-20-18(26)23(19)12-8-4-3-5-9-12)15-16(24)13-10-6-7-11-14(13)22(2)17(15)25/h3-11,21,24H,1-2H3,(H,20,26)/t19-/m1/s1.
What are the key properties of 4-hydroxy-1-methyl-3-[(3S)-3-methyl-4-phenyl-5-sulfanylidene-1,2,4-triazolidin-3-yl]quinolin-2-one?
4-hydroxy-1-methyl-3-[(3S)-3-methyl-4-phenyl-5-sulfanylidene-1,2,4-triazolidin-3-yl]quinolin-2-one has a molecular weight of 366.45 g/mol, XLogP of 2.32, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-methyl-3-[(3S)-3-methyl-4-phenyl-5-sulfanylidene-1,2,4-triazolidin-3-yl]quinolin-2-one is sourced from PubChem (CID 54746636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).