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

C9H12N2O2S2 — CID 80587042

IUPAC2-(thiolan-2-ylmethylamino)-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(NCC2CCCS2)s1
InChIInChI=1S/C9H12N2O2S2/c12-8(13)7-5-11-9(15-7)10-4-6-2-1-3-14-6/h5-6H,1-4H2,(H,10,11)(H,12,13)
InChIKeyPJCBQVFIVMGSTF-UHFFFAOYSA-N
MW244.34 g/mol
LogP2.15
Rot. Bonds4

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

2-(thiolan-2-ylmethylamino)-1,3-thiazole-5-carboxylic acid (PubChem CID 80587042) has the molecular formula C9H12N2O2S2 and a molecular weight of 244.34 g/mol. Its IUPAC name is 2-(thiolan-2-ylmethylamino)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(thiolan-2-ylmethylamino)-1,3-thiazole-5-carboxylic acid
PubChem CID80587042
Molecular FormulaC9H12N2O2S2
Molecular Weight244.34 g/mol
Exact Mass244.03
IUPAC Name2-(thiolan-2-ylmethylamino)-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(NCC2CCCS2)s1
InChIInChI=1S/C9H12N2O2S2/c12-8(13)7-5-11-9(15-7)10-4-6-2-1-3-14-6/h5-6H,1-4H2,(H,10,11)(H,12,13)
InChIKeyPJCBQVFIVMGSTF-UHFFFAOYSA-N
XLogP2.15
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(thiolan-2-ylmethylamino)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(thiolan-2-ylmethylamino)-1,3-thiazole-5-carboxylic acid (CID 80587042) is 2-(thiolan-2-ylmethylamino)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(thiolan-2-ylmethylamino)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(thiolan-2-ylmethylamino)-1,3-thiazole-5-carboxylic acid is O=C(O)c1cnc(NCC2CCCS2)s1.
What is the InChIKey of 2-(thiolan-2-ylmethylamino)-1,3-thiazole-5-carboxylic acid?
The InChIKey is PJCBQVFIVMGSTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2S2/c12-8(13)7-5-11-9(15-7)10-4-6-2-1-3-14-6/h5-6H,1-4H2,(H,10,11)(H,12,13).
What are the key properties of 2-(thiolan-2-ylmethylamino)-1,3-thiazole-5-carboxylic acid?
2-(thiolan-2-ylmethylamino)-1,3-thiazole-5-carboxylic acid has a molecular weight of 244.34 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thiolan-2-ylmethylamino)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 80587042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).