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

C10H14N2O2S2 — CID 80612543

IUPAC2-(thian-2-ylmethylamino)-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(NCC2CCCCS2)s1
InChIInChI=1S/C10H14N2O2S2/c13-9(14)8-6-12-10(16-8)11-5-7-3-1-2-4-15-7/h6-7H,1-5H2,(H,11,12)(H,13,14)
InChIKeyYZKMSRZOQPZDIQ-UHFFFAOYSA-N
MW258.37 g/mol
LogP2.54
Rot. Bonds4

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

2-(thian-2-ylmethylamino)-1,3-thiazole-5-carboxylic acid (PubChem CID 80612543) has the molecular formula C10H14N2O2S2 and a molecular weight of 258.37 g/mol. Its IUPAC name is 2-(thian-2-ylmethylamino)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(thian-2-ylmethylamino)-1,3-thiazole-5-carboxylic acid
PubChem CID80612543
Molecular FormulaC10H14N2O2S2
Molecular Weight258.37 g/mol
Exact Mass258.05
IUPAC Name2-(thian-2-ylmethylamino)-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(NCC2CCCCS2)s1
InChIInChI=1S/C10H14N2O2S2/c13-9(14)8-6-12-10(16-8)11-5-7-3-1-2-4-15-7/h6-7H,1-5H2,(H,11,12)(H,13,14)
InChIKeyYZKMSRZOQPZDIQ-UHFFFAOYSA-N
XLogP2.54
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 ≤ 52.54
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-(thiolan-2-ylmethyl)-1,3-thiazole-5-carboxylic acid
CID 115090879
5-chloro-N-(thiolan-2-ylmethyl)-1,3-thiazol-2-amine
CID 130831454
2-[(3-hydroxycyclobutyl)methylamino]-1,3-thiazole-5-carboxylic acid
CID 130569074
2-(3-cyclopentylpropylamino)-1,3-thiazole-5-carboxylic acid
CID 106006443
2-(cyclopentylmethylamino)-1,3-thiazole-5-carboxamide
CID 174641579
2-(1-cyclohexylethylamino)-1,3-thiazole-5-carboxylic acid
CID 80571367
4-methyl-2-(thiolan-2-ylmethylamino)-1,3-thiazole-5-carboxylic acid
CID 80586724
methyl 2-[(1-methylpiperidin-2-yl)methylamino]-1,3-thiazole-5-carboxylate
CID 80571000
methyl 2-[(2-methylcyclohexyl)methylamino]-1,3-thiazole-5-carboxylate
CID 80571019
2-(2-aminoethylamino)-1,3-thiazole-5-carboxylic acid
CID 130569064
2-N-(thian-2-ylmethyl)pyrimidine-2,5-diamine
CID 80595463

Frequently Asked Questions

What is the IUPAC name of 2-(thian-2-ylmethylamino)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(thian-2-ylmethylamino)-1,3-thiazole-5-carboxylic acid (CID 80612543) is 2-(thian-2-ylmethylamino)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(thian-2-ylmethylamino)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(thian-2-ylmethylamino)-1,3-thiazole-5-carboxylic acid is O=C(O)c1cnc(NCC2CCCCS2)s1.
What is the InChIKey of 2-(thian-2-ylmethylamino)-1,3-thiazole-5-carboxylic acid?
The InChIKey is YZKMSRZOQPZDIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2S2/c13-9(14)8-6-12-10(16-8)11-5-7-3-1-2-4-15-7/h6-7H,1-5H2,(H,11,12)(H,13,14).
What are the key properties of 2-(thian-2-ylmethylamino)-1,3-thiazole-5-carboxylic acid?
2-(thian-2-ylmethylamino)-1,3-thiazole-5-carboxylic acid has a molecular weight of 258.37 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thian-2-ylmethylamino)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 80612543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).