2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]sulfamoyl]propanoic acid

C9H14N2O4S2 — CID 63843969

IUPAC2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]sulfamoyl]propanoic acid
SMILESCc1ncsc1CN(C)S(=O)(=O)C(C)C(=O)O
InChIInChI=1S/C9H14N2O4S2/c1-6-8(16-5-10-6)4-11(3)17(14,15)7(2)9(12)13/h5,7H,4H2,1-3H3,(H,12,13)
InChIKeyXTYTWVSEDQAOAD-UHFFFAOYSA-N
MW278.35 g/mol
LogP0.69
Rot. Bonds5

About 2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]sulfamoyl]propanoic acid

2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]sulfamoyl]propanoic acid (PubChem CID 63843969) has the molecular formula C9H14N2O4S2 and a molecular weight of 278.35 g/mol. Its IUPAC name is 2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]sulfamoyl]propanoic acid.

Molecular Properties

Compound Name2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]sulfamoyl]propanoic acid
PubChem CID63843969
Molecular FormulaC9H14N2O4S2
Molecular Weight278.35 g/mol
Exact Mass278.04
IUPAC Name2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]sulfamoyl]propanoic acid
SMILESCc1ncsc1CN(C)S(=O)(=O)C(C)C(=O)O
InChIInChI=1S/C9H14N2O4S2/c1-6-8(16-5-10-6)4-11(3)17(14,15)7(2)9(12)13/h5,7H,4H2,1-3H3,(H,12,13)
InChIKeyXTYTWVSEDQAOAD-UHFFFAOYSA-N
XLogP0.69
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]propane-2-sulfonamide
CID 63822516
2-methyl-3-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]butanoic acid
CID 79413835
4-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]sulfamoyl]butanoic acid
CID 55261145
3-chloro-N,2-dimethyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]propane-1-sulfonamide
CID 79585000
3-methyl-2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]amino]butanoic acid
CID 55260194
N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]acetamide
CID 63821575
3-chloro-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]propane-1-sulfonamide
CID 63836299
2-[methyl(thiophen-2-ylmethyl)sulfamoyl]propanoic acid
CID 61454199
N,3-dimethyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-sulfanylbutanamide
CID 107030171
4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamoyl]-propan-2-ylamino]butanoic acid
CID 63836625
(2S)-3-methyl-2-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfonylamino]butanoic acid
CID 122069093
4-amino-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-phenylbutanamide
CID 63837429

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]sulfamoyl]propanoic acid?
The IUPAC name of 2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]sulfamoyl]propanoic acid (CID 63843969) is 2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]sulfamoyl]propanoic acid.
What is the SMILES notation for 2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]sulfamoyl]propanoic acid?
The canonical SMILES for 2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]sulfamoyl]propanoic acid is Cc1ncsc1CN(C)S(=O)(=O)C(C)C(=O)O.
What is the InChIKey of 2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]sulfamoyl]propanoic acid?
The InChIKey is XTYTWVSEDQAOAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O4S2/c1-6-8(16-5-10-6)4-11(3)17(14,15)7(2)9(12)13/h5,7H,4H2,1-3H3,(H,12,13).
What are the key properties of 2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]sulfamoyl]propanoic acid?
2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]sulfamoyl]propanoic acid has a molecular weight of 278.35 g/mol, XLogP of 0.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]sulfamoyl]propanoic acid is sourced from PubChem (CID 63843969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).