4-[[3-(methanesulfonamido)propylamino]methyl]-1,3-thiazole-2-carboxylic acid

C9H15N3O4S2 — CID 114175672

IUPAC4-[[3-(methanesulfonamido)propylamino]methyl]-1,3-thiazole-2-carboxylic acid
SMILESCS(=O)(=O)NCCCNCc1csc(C(=O)O)n1
InChIInChI=1S/C9H15N3O4S2/c1-18(15,16)11-4-2-3-10-5-7-6-17-8(12-7)9(13)14/h6,10-11H,2-5H2,1H3,(H,13,14)
InChIKeyGXYGLGJUSZMBSK-UHFFFAOYSA-N
MW293.37 g/mol
LogP-0.13
Rot. Bonds8

About 4-[[3-(methanesulfonamido)propylamino]methyl]-1,3-thiazole-2-carboxylic acid

4-[[3-(methanesulfonamido)propylamino]methyl]-1,3-thiazole-2-carboxylic acid (PubChem CID 114175672) has the molecular formula C9H15N3O4S2 and a molecular weight of 293.37 g/mol. Its IUPAC name is 4-[[3-(methanesulfonamido)propylamino]methyl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-[[3-(methanesulfonamido)propylamino]methyl]-1,3-thiazole-2-carboxylic acid
PubChem CID114175672
Molecular FormulaC9H15N3O4S2
Molecular Weight293.37 g/mol
Exact Mass293.05
IUPAC Name4-[[3-(methanesulfonamido)propylamino]methyl]-1,3-thiazole-2-carboxylic acid
SMILESCS(=O)(=O)NCCCNCc1csc(C(=O)O)n1
InChIInChI=1S/C9H15N3O4S2/c1-18(15,16)11-4-2-3-10-5-7-6-17-8(12-7)9(13)14/h6,10-11H,2-5H2,1H3,(H,13,14)
InChIKeyGXYGLGJUSZMBSK-UHFFFAOYSA-N
XLogP-0.13
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 5-0.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[(4-propan-2-yloxybutylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 106004066
4-[(2-methylsulfinylethylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103266185
4-[[2-[methyl(propan-2-yl)amino]ethylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103249352
4-[(2-propan-2-yloxyethylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103266532
4-[(pent-3-ynylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103266588
4-[(3,3,3-trifluoropropylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103250366
4-[[2-(2-methoxyethoxy)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103243896
N-[2-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]ethyl]methanesulfonamide
CID 49463526
4-(methylsulfonylmethyl)-1,3-thiazole-2-carboxylic acid
CID 61023178
4-[(hydroxyamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103282713
4-[[[2-(dimethylamino)-2-oxoethyl]amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103237562
4-[[2-(4-methylcyclohexyl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103252770

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(methanesulfonamido)propylamino]methyl]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-[[3-(methanesulfonamido)propylamino]methyl]-1,3-thiazole-2-carboxylic acid (CID 114175672) is 4-[[3-(methanesulfonamido)propylamino]methyl]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-[[3-(methanesulfonamido)propylamino]methyl]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-[[3-(methanesulfonamido)propylamino]methyl]-1,3-thiazole-2-carboxylic acid is CS(=O)(=O)NCCCNCc1csc(C(=O)O)n1.
What is the InChIKey of 4-[[3-(methanesulfonamido)propylamino]methyl]-1,3-thiazole-2-carboxylic acid?
The InChIKey is GXYGLGJUSZMBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O4S2/c1-18(15,16)11-4-2-3-10-5-7-6-17-8(12-7)9(13)14/h6,10-11H,2-5H2,1H3,(H,13,14).
What are the key properties of 4-[[3-(methanesulfonamido)propylamino]methyl]-1,3-thiazole-2-carboxylic acid?
4-[[3-(methanesulfonamido)propylamino]methyl]-1,3-thiazole-2-carboxylic acid has a molecular weight of 293.37 g/mol, XLogP of -0.13, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(methanesulfonamido)propylamino]methyl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 114175672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).