2-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonylamino]-3-(oxolan-3-yl)propanoic acid

C12H18N2O5S2 — CID 146128072

IUPAC2-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonylamino]-3-(oxolan-3-yl)propanoic acid
SMILESCc1nc(C)c(S(=O)(=O)NC(CC2CCOC2)C(=O)O)s1
InChIInChI=1S/C12H18N2O5S2/c1-7-12(20-8(2)13-7)21(17,18)14-10(11(15)16)5-9-3-4-19-6-9/h9-10,14H,3-6H2,1-2H3,(H,15,16)
InChIKeyCKKWHXLNRKDVFD-UHFFFAOYSA-N
MW334.42 g/mol
LogP0.92
Rot. Bonds6

About 2-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonylamino]-3-(oxolan-3-yl)propanoic acid

2-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonylamino]-3-(oxolan-3-yl)propanoic acid (PubChem CID 146128072) has the molecular formula C12H18N2O5S2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 2-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonylamino]-3-(oxolan-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonylamino]-3-(oxolan-3-yl)propanoic acid
PubChem CID146128072
Molecular FormulaC12H18N2O5S2
Molecular Weight334.42 g/mol
Exact Mass334.07
IUPAC Name2-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonylamino]-3-(oxolan-3-yl)propanoic acid
SMILESCc1nc(C)c(S(=O)(=O)NC(CC2CCOC2)C(=O)O)s1
InChIInChI=1S/C12H18N2O5S2/c1-7-12(20-8(2)13-7)21(17,18)14-10(11(15)16)5-9-3-4-19-6-9/h9-10,14H,3-6H2,1-2H3,(H,15,16)
InChIKeyCKKWHXLNRKDVFD-UHFFFAOYSA-N
XLogP0.92
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3,5-dimethylthiophen-2-yl)sulfonylamino]-3-(oxolan-3-yl)propanoic acid
CID 154742673
2-[(7-methylquinolin-8-yl)sulfonylamino]-3-(oxolan-3-yl)propanoic acid
CID 146128051
3-(oxolan-3-yl)-2-[[5-(trifluoromethyl)thiophen-2-yl]sulfonylamino]propanoic acid
CID 167898154
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-(oxolan-3-yl)propanoic acid
CID 136539877
2-amino-4-methyl-N-(oxolan-3-ylmethyl)-1,3-thiazole-5-sulfonamide
CID 63945815
2-chloro-4-methyl-N-(oxolan-3-ylmethyl)-1,3-thiazole-5-sulfonamide
CID 61047011
(2S)-3-[(3S)-oxolan-3-yl]-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoic acid
CID 170430238
2-(2,3-dihydro-1H-inden-2-ylsulfonylamino)-3-(oxolan-3-yl)propanoic acid
CID 167762700
3-(oxolan-3-yl)-2-[(2-phenylcyclopropyl)sulfonylamino]propanoic acid
CID 166331975
1-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(oxolan-3-ylmethyl)ethanamine
CID 61192868
1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-[[(3R)-oxolan-3-yl]methyl]urea
CID 95617014
2-methyl-3-[(3S)-oxolan-3-yl]propanamide
CID 162453240

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonylamino]-3-(oxolan-3-yl)propanoic acid?
The IUPAC name of 2-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonylamino]-3-(oxolan-3-yl)propanoic acid (CID 146128072) is 2-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonylamino]-3-(oxolan-3-yl)propanoic acid.
What is the SMILES notation for 2-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonylamino]-3-(oxolan-3-yl)propanoic acid?
The canonical SMILES for 2-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonylamino]-3-(oxolan-3-yl)propanoic acid is Cc1nc(C)c(S(=O)(=O)NC(CC2CCOC2)C(=O)O)s1.
What is the InChIKey of 2-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonylamino]-3-(oxolan-3-yl)propanoic acid?
The InChIKey is CKKWHXLNRKDVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5S2/c1-7-12(20-8(2)13-7)21(17,18)14-10(11(15)16)5-9-3-4-19-6-9/h9-10,14H,3-6H2,1-2H3,(H,15,16).
What are the key properties of 2-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonylamino]-3-(oxolan-3-yl)propanoic acid?
2-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonylamino]-3-(oxolan-3-yl)propanoic acid has a molecular weight of 334.42 g/mol, XLogP of 0.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethyl-1,3-thiazol-5-yl)sulfonylamino]-3-(oxolan-3-yl)propanoic acid is sourced from PubChem (CID 146128072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).