1-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]-3,4-dihydro-2H-quinoline-4-carboxylic acid

C16H18N2O4S2 — CID 136552258

IUPAC1-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]-3,4-dihydro-2H-quinoline-4-carboxylic acid
SMILESCS(=O)(=O)Cc1nc(CN2CCC(C(=O)O)c3ccccc32)cs1
InChIInChI=1S/C16H18N2O4S2/c1-24(21,22)10-15-17-11(9-23-15)8-18-7-6-13(16(19)20)12-4-2-3-5-14(12)18/h2-5,9,13H,6-8,10H2,1H3,(H,19,20)
InChIKeyMOFIMQDQBSPRFR-UHFFFAOYSA-N
MW366.46 g/mol
LogP2.27
Rot. Bonds5

About 1-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]-3,4-dihydro-2H-quinoline-4-carboxylic acid

1-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]-3,4-dihydro-2H-quinoline-4-carboxylic acid (PubChem CID 136552258) has the molecular formula C16H18N2O4S2 and a molecular weight of 366.46 g/mol. Its IUPAC name is 1-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]-3,4-dihydro-2H-quinoline-4-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]-3,4-dihydro-2H-quinoline-4-carboxylic acid
PubChem CID136552258
Molecular FormulaC16H18N2O4S2
Molecular Weight366.46 g/mol
Exact Mass366.07
IUPAC Name1-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]-3,4-dihydro-2H-quinoline-4-carboxylic acid
SMILESCS(=O)(=O)Cc1nc(CN2CCC(C(=O)O)c3ccccc32)cs1
InChIInChI=1S/C16H18N2O4S2/c1-24(21,22)10-15-17-11(9-23-15)8-18-7-6-13(16(19)20)12-4-2-3-5-14(12)18/h2-5,9,13H,6-8,10H2,1H3,(H,19,20)
InChIKeyMOFIMQDQBSPRFR-UHFFFAOYSA-N
XLogP2.27
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]-3,4-dihydro-2H-quinoline-4-carboxylic acid?
The IUPAC name of 1-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]-3,4-dihydro-2H-quinoline-4-carboxylic acid (CID 136552258) is 1-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]-3,4-dihydro-2H-quinoline-4-carboxylic acid.
What is the SMILES notation for 1-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]-3,4-dihydro-2H-quinoline-4-carboxylic acid?
The canonical SMILES for 1-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]-3,4-dihydro-2H-quinoline-4-carboxylic acid is CS(=O)(=O)Cc1nc(CN2CCC(C(=O)O)c3ccccc32)cs1.
What is the InChIKey of 1-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]-3,4-dihydro-2H-quinoline-4-carboxylic acid?
The InChIKey is MOFIMQDQBSPRFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4S2/c1-24(21,22)10-15-17-11(9-23-15)8-18-7-6-13(16(19)20)12-4-2-3-5-14(12)18/h2-5,9,13H,6-8,10H2,1H3,(H,19,20).
What are the key properties of 1-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]-3,4-dihydro-2H-quinoline-4-carboxylic acid?
1-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]-3,4-dihydro-2H-quinoline-4-carboxylic acid has a molecular weight of 366.46 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]methyl]-3,4-dihydro-2H-quinoline-4-carboxylic acid is sourced from PubChem (CID 136552258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).