4-methyl-2-(thiolan-2-ylmethylamino)-1,3-thiazole-5-carboxylic acid

C10H14N2O2S2 — CID 80586724

IUPAC4-methyl-2-(thiolan-2-ylmethylamino)-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(NCC2CCCS2)sc1C(=O)O
InChIInChI=1S/C10H14N2O2S2/c1-6-8(9(13)14)16-10(12-6)11-5-7-3-2-4-15-7/h7H,2-5H2,1H3,(H,11,12)(H,13,14)
InChIKeyPWUWQKZQQNZJKS-UHFFFAOYSA-N
MW258.37 g/mol
LogP2.46
Rot. Bonds4

About 4-methyl-2-(thiolan-2-ylmethylamino)-1,3-thiazole-5-carboxylic acid

4-methyl-2-(thiolan-2-ylmethylamino)-1,3-thiazole-5-carboxylic acid (PubChem CID 80586724) has the molecular formula C10H14N2O2S2 and a molecular weight of 258.37 g/mol. Its IUPAC name is 4-methyl-2-(thiolan-2-ylmethylamino)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-(thiolan-2-ylmethylamino)-1,3-thiazole-5-carboxylic acid
PubChem CID80586724
Molecular FormulaC10H14N2O2S2
Molecular Weight258.37 g/mol
Exact Mass258.05
IUPAC Name4-methyl-2-(thiolan-2-ylmethylamino)-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(NCC2CCCS2)sc1C(=O)O
InChIInChI=1S/C10H14N2O2S2/c1-6-8(9(13)14)16-10(12-6)11-5-7-3-2-4-15-7/h7H,2-5H2,1H3,(H,11,12)(H,13,14)
InChIKeyPWUWQKZQQNZJKS-UHFFFAOYSA-N
XLogP2.46
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(thiolan-2-ylmethylamino)-1,3-thiazole-5-carboxylic acid
CID 80587042
2,6-dimethyl-4-(thiolan-2-ylmethylamino)pyridine-3-carboxylic acid
CID 81053777
4-methyl-2-(thiolan-2-yl)-1,3-thiazole-5-carboxylic acid
CID 80620012
2-(thian-2-ylmethylamino)-1,3-thiazole-5-carboxylic acid
CID 80612543
4,6-dimethyl-2-(thiolan-2-ylmethylamino)pyridine-3-carboxylic acid
CID 80585482
3-methyl-4-(thiolan-2-ylmethylamino)benzoic acid
CID 80585481
2-[2-(dimethylamino)propylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 80569882
2-(1-cyclopropylpropan-2-ylamino)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 80570132
2-[(1-hydroxy-2-methylpropan-2-yl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 84761860
4-methyl-2-(2-methylbutan-2-ylamino)-1,3-thiazole-5-carboxylic acid
CID 80569513
methyl 4-methyl-2-[(2-methylcyclohexyl)methylamino]-1,3-thiazole-5-carboxylate
CID 80570343
4-methyl-2-(3-morpholin-4-ylpropylamino)-1,3-thiazole-5-carboxylic acid
CID 80570559

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(thiolan-2-ylmethylamino)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-methyl-2-(thiolan-2-ylmethylamino)-1,3-thiazole-5-carboxylic acid (CID 80586724) is 4-methyl-2-(thiolan-2-ylmethylamino)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-methyl-2-(thiolan-2-ylmethylamino)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-methyl-2-(thiolan-2-ylmethylamino)-1,3-thiazole-5-carboxylic acid is Cc1nc(NCC2CCCS2)sc1C(=O)O.
What is the InChIKey of 4-methyl-2-(thiolan-2-ylmethylamino)-1,3-thiazole-5-carboxylic acid?
The InChIKey is PWUWQKZQQNZJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2S2/c1-6-8(9(13)14)16-10(12-6)11-5-7-3-2-4-15-7/h7H,2-5H2,1H3,(H,11,12)(H,13,14).
What are the key properties of 4-methyl-2-(thiolan-2-ylmethylamino)-1,3-thiazole-5-carboxylic acid?
4-methyl-2-(thiolan-2-ylmethylamino)-1,3-thiazole-5-carboxylic acid has a molecular weight of 258.37 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(thiolan-2-ylmethylamino)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 80586724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).