4-[(1,4-dithian-2-ylmethylamino)methyl]-1,3-thiazole-2-carboxylic acid

C10H14N2O2S3 — CID 103264391

IUPAC4-[(1,4-dithian-2-ylmethylamino)methyl]-1,3-thiazole-2-carboxylic acid
SMILESO=C(O)c1nc(CNCC2CSCCS2)cs1
InChIInChI=1S/C10H14N2O2S3/c13-10(14)9-12-7(5-17-9)3-11-4-8-6-15-1-2-16-8/h5,8,11H,1-4,6H2,(H,13,14)
InChIKeyDPJIFIVFRFZXGA-UHFFFAOYSA-N
MW290.44 g/mol
LogP1.78
Rot. Bonds5

About 4-[(1,4-dithian-2-ylmethylamino)methyl]-1,3-thiazole-2-carboxylic acid

4-[(1,4-dithian-2-ylmethylamino)methyl]-1,3-thiazole-2-carboxylic acid (PubChem CID 103264391) has the molecular formula C10H14N2O2S3 and a molecular weight of 290.44 g/mol. Its IUPAC name is 4-[(1,4-dithian-2-ylmethylamino)methyl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-[(1,4-dithian-2-ylmethylamino)methyl]-1,3-thiazole-2-carboxylic acid
PubChem CID103264391
Molecular FormulaC10H14N2O2S3
Molecular Weight290.44 g/mol
Exact Mass290.02
IUPAC Name4-[(1,4-dithian-2-ylmethylamino)methyl]-1,3-thiazole-2-carboxylic acid
SMILESO=C(O)c1nc(CNCC2CSCCS2)cs1
InChIInChI=1S/C10H14N2O2S3/c13-10(14)9-12-7(5-17-9)3-11-4-8-6-15-1-2-16-8/h5,8,11H,1-4,6H2,(H,13,14)
InChIKeyDPJIFIVFRFZXGA-UHFFFAOYSA-N
XLogP1.78
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.44
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[(1,4-dithian-2-ylmethylamino)methyl]-1,3-thiazole-2-carboxylic acid with MolForge

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Related Compounds

4-[(thiolan-3-ylmethylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 107296987
1-(1,4-dithian-2-yl)-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]methanamine
CID 115685226
5-[(1,4-dithian-2-ylmethylamino)methyl]thiophene-3-carboxylic acid
CID 113489320
4-[[(2-methylcyclopentyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 107419483
4-[[(2-methylcyclohexyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103243495
4-[(hydroxyamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103282713
4-[[(2-cyclopropyl-2-hydroxyethyl)amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103251563
4-[[2-(4-methylcyclohexyl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103252770
4-[[(4-hydroxyphenyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103268504
4-[(1,4-dithian-2-ylmethylamino)methyl]-2,6-difluorophenol
CID 113256943
4-[[(2-hydroxyphenyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103267195
4-[[[2-(dimethylamino)-2-oxoethyl]amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103237562

Frequently Asked Questions

What is the IUPAC name of 4-[(1,4-dithian-2-ylmethylamino)methyl]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-[(1,4-dithian-2-ylmethylamino)methyl]-1,3-thiazole-2-carboxylic acid (CID 103264391) is 4-[(1,4-dithian-2-ylmethylamino)methyl]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-[(1,4-dithian-2-ylmethylamino)methyl]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-[(1,4-dithian-2-ylmethylamino)methyl]-1,3-thiazole-2-carboxylic acid is O=C(O)c1nc(CNCC2CSCCS2)cs1.
What is the InChIKey of 4-[(1,4-dithian-2-ylmethylamino)methyl]-1,3-thiazole-2-carboxylic acid?
The InChIKey is DPJIFIVFRFZXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2S3/c13-10(14)9-12-7(5-17-9)3-11-4-8-6-15-1-2-16-8/h5,8,11H,1-4,6H2,(H,13,14).
What are the key properties of 4-[(1,4-dithian-2-ylmethylamino)methyl]-1,3-thiazole-2-carboxylic acid?
4-[(1,4-dithian-2-ylmethylamino)methyl]-1,3-thiazole-2-carboxylic acid has a molecular weight of 290.44 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,4-dithian-2-ylmethylamino)methyl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 103264391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).