2-[(2-methylthiolan-2-yl)methylamino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylic acid

C13H18N2O2S2 — CID 113395819

IUPAC2-[(2-methylthiolan-2-yl)methylamino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylic acid
SMILESCC1(CNc2nc3c(s2)CCC3C(=O)O)CCCS1
InChIInChI=1S/C13H18N2O2S2/c1-13(5-2-6-18-13)7-14-12-15-10-8(11(16)17)3-4-9(10)19-12/h8H,2-7H2,1H3,(H,14,15)(H,16,17)
InChIKeyTVWIGOVJROQFTQ-UHFFFAOYSA-N
MW298.43 g/mol
LogP2.96
Rot. Bonds4

About 2-[(2-methylthiolan-2-yl)methylamino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylic acid

2-[(2-methylthiolan-2-yl)methylamino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylic acid (PubChem CID 113395819) has the molecular formula C13H18N2O2S2 and a molecular weight of 298.43 g/mol. Its IUPAC name is 2-[(2-methylthiolan-2-yl)methylamino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(2-methylthiolan-2-yl)methylamino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylic acid
PubChem CID113395819
Molecular FormulaC13H18N2O2S2
Molecular Weight298.43 g/mol
Exact Mass298.08
IUPAC Name2-[(2-methylthiolan-2-yl)methylamino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylic acid
SMILESCC1(CNc2nc3c(s2)CCC3C(=O)O)CCCS1
InChIInChI=1S/C13H18N2O2S2/c1-13(5-2-6-18-13)7-14-12-15-10-8(11(16)17)3-4-9(10)19-12/h8H,2-7H2,1H3,(H,14,15)(H,16,17)
InChIKeyTVWIGOVJROQFTQ-UHFFFAOYSA-N
XLogP2.96
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylthiolan-2-yl)methylamino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylic acid?
The IUPAC name of 2-[(2-methylthiolan-2-yl)methylamino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylic acid (CID 113395819) is 2-[(2-methylthiolan-2-yl)methylamino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(2-methylthiolan-2-yl)methylamino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(2-methylthiolan-2-yl)methylamino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylic acid is CC1(CNc2nc3c(s2)CCC3C(=O)O)CCCS1.
What is the InChIKey of 2-[(2-methylthiolan-2-yl)methylamino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylic acid?
The InChIKey is TVWIGOVJROQFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S2/c1-13(5-2-6-18-13)7-14-12-15-10-8(11(16)17)3-4-9(10)19-12/h8H,2-7H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-[(2-methylthiolan-2-yl)methylamino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylic acid?
2-[(2-methylthiolan-2-yl)methylamino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylic acid has a molecular weight of 298.43 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylthiolan-2-yl)methylamino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxylic acid is sourced from PubChem (CID 113395819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).