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

C9H12N2O2S2 — CID 103065148

IUPAC3-methyl-5-(thiolan-3-ylamino)-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(NC2CCSC2)c1C(=O)O
InChIInChI=1S/C9H12N2O2S2/c1-5-7(9(12)13)8(15-11-5)10-6-2-3-14-4-6/h6,10H,2-4H2,1H3,(H,12,13)
InChIKeyKLWCCQNHMKLFQG-UHFFFAOYSA-N
MW244.34 g/mol
LogP2.07
Rot. Bonds3

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

3-methyl-5-(thiolan-3-ylamino)-1,2-thiazole-4-carboxylic acid (PubChem CID 103065148) has the molecular formula C9H12N2O2S2 and a molecular weight of 244.34 g/mol. Its IUPAC name is 3-methyl-5-(thiolan-3-ylamino)-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-(thiolan-3-ylamino)-1,2-thiazole-4-carboxylic acid
PubChem CID103065148
Molecular FormulaC9H12N2O2S2
Molecular Weight244.34 g/mol
Exact Mass244.03
IUPAC Name3-methyl-5-(thiolan-3-ylamino)-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(NC2CCSC2)c1C(=O)O
InChIInChI=1S/C9H12N2O2S2/c1-5-7(9(12)13)8(15-11-5)10-6-2-3-14-4-6/h6,10H,2-4H2,1H3,(H,12,13)
InChIKeyKLWCCQNHMKLFQG-UHFFFAOYSA-N
XLogP2.07
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(3,4-dimethylcyclohexyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79402940
3-methyl-5-[(3,3,5,5-tetramethylcyclohexyl)amino]-1,2-thiazole-4-carboxylic acid
CID 103968589
5-[[2-(cyclopropylamino)acetyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79401944
3-methyl-5-[(2-oxopiperidin-3-yl)amino]-1,2-thiazole-4-carboxylic acid
CID 79401905
3-methyl-5-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]-1,2-thiazole-4-carboxylic acid
CID 79402308
1-[3-methyl-5-[(4-methylcyclohexyl)amino]-1,2-thiazol-4-yl]ethanone
CID 79375328
3-methyl-5-[(3-methylcyclopentyl)methylamino]-1,2-thiazole-4-carboxylic acid
CID 107415757
4-methyl-2-(thiolan-3-ylamino)pyrimidine-5-carboxylic acid
CID 103063365
3-methyl-5-[(2-methylpiperidin-1-yl)sulfonylamino]-1,2-thiazole-4-carboxylic acid
CID 60869218
5-(cyclohex-3-ene-1-carbonylamino)-3-methyl-1,2-thiazole-4-carboxylic acid
CID 60869186
3-methyl-5-[2-(4-methylcyclohexyl)ethylamino]-1,2-thiazole-4-carboxylic acid
CID 79402530
5-(3-cyclopentylpropylamino)-3-methyl-1,2-thiazole-4-carboxylic acid
CID 114137408

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(thiolan-3-ylamino)-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 3-methyl-5-(thiolan-3-ylamino)-1,2-thiazole-4-carboxylic acid (CID 103065148) is 3-methyl-5-(thiolan-3-ylamino)-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 3-methyl-5-(thiolan-3-ylamino)-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 3-methyl-5-(thiolan-3-ylamino)-1,2-thiazole-4-carboxylic acid is Cc1nsc(NC2CCSC2)c1C(=O)O.
What is the InChIKey of 3-methyl-5-(thiolan-3-ylamino)-1,2-thiazole-4-carboxylic acid?
The InChIKey is KLWCCQNHMKLFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2S2/c1-5-7(9(12)13)8(15-11-5)10-6-2-3-14-4-6/h6,10H,2-4H2,1H3,(H,12,13).
What are the key properties of 3-methyl-5-(thiolan-3-ylamino)-1,2-thiazole-4-carboxylic acid?
3-methyl-5-(thiolan-3-ylamino)-1,2-thiazole-4-carboxylic acid has a molecular weight of 244.34 g/mol, XLogP of 2.07, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(thiolan-3-ylamino)-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 103065148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).