2-[(thiane-2-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid

C11H14N2O3S2 — CID 80594027

IUPAC2-[(thiane-2-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(CNC(=O)C2CCCCS2)n1
InChIInChI=1S/C11H14N2O3S2/c14-10(8-3-1-2-4-17-8)12-5-9-13-7(6-18-9)11(15)16/h6,8H,1-5H2,(H,12,14)(H,15,16)
InChIKeyIABZPWFRWSNQSN-UHFFFAOYSA-N
MW286.38 g/mol
LogP1.74
Rot. Bonds4

About 2-[(thiane-2-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid

2-[(thiane-2-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 80594027) has the molecular formula C11H14N2O3S2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 2-[(thiane-2-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(thiane-2-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID80594027
Molecular FormulaC11H14N2O3S2
Molecular Weight286.38 g/mol
Exact Mass286.04
IUPAC Name2-[(thiane-2-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(CNC(=O)C2CCCCS2)n1
InChIInChI=1S/C11H14N2O3S2/c14-10(8-3-1-2-4-17-8)12-5-9-13-7(6-18-9)11(15)16/h6,8H,1-5H2,(H,12,14)(H,15,16)
InChIKeyIABZPWFRWSNQSN-UHFFFAOYSA-N
XLogP1.74
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(cycloheptanecarbonylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66380665
2-[[[(1S,2R)-2-cyclohexylcyclopropanecarbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 124570507
2-[(thiolane-3-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66380845
2-[(cyclobutylmethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379771
2-[(cyclobutylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66381336
2-[(cyclopent-3-ene-1-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66380657
2-[[(2-cyclopentyloxyacetyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119244819
2-[(oxan-2-ylmethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379785
2-[[(1-methylpyrrolidine-3-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380661
2-[[[3-(cyclopentanecarbonyl)-1,3-thiazolidine-4-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119245350
2-[(cyclopent-3-en-1-ylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 113475823
2-[(cyclopentylsulfonylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 105360892

Frequently Asked Questions

What is the IUPAC name of 2-[(thiane-2-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(thiane-2-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid (CID 80594027) is 2-[(thiane-2-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(thiane-2-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(thiane-2-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(CNC(=O)C2CCCCS2)n1.
What is the InChIKey of 2-[(thiane-2-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is IABZPWFRWSNQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3S2/c14-10(8-3-1-2-4-17-8)12-5-9-13-7(6-18-9)11(15)16/h6,8H,1-5H2,(H,12,14)(H,15,16).
What are the key properties of 2-[(thiane-2-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid?
2-[(thiane-2-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 286.38 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(thiane-2-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 80594027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).