2-[(1,1-dioxothiolan-3-yl)-methylamino]-4-ethyl-1,3-thiazole-5-carboxylic acid

C11H16N2O4S2 — CID 62765116

IUPAC2-[(1,1-dioxothiolan-3-yl)-methylamino]-4-ethyl-1,3-thiazole-5-carboxylic acid
SMILESCCc1nc(N(C)C2CCS(=O)(=O)C2)sc1C(=O)O
InChIInChI=1S/C11H16N2O4S2/c1-3-8-9(10(14)15)18-11(12-8)13(2)7-4-5-19(16,17)6-7/h7H,3-6H2,1-2H3,(H,14,15)
InChIKeyKVVIJZYCLYNSHQ-UHFFFAOYSA-N
MW304.39 g/mol
LogP1.03
Rot. Bonds4

About 2-[(1,1-dioxothiolan-3-yl)-methylamino]-4-ethyl-1,3-thiazole-5-carboxylic acid

2-[(1,1-dioxothiolan-3-yl)-methylamino]-4-ethyl-1,3-thiazole-5-carboxylic acid (PubChem CID 62765116) has the molecular formula C11H16N2O4S2 and a molecular weight of 304.39 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)-methylamino]-4-ethyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)-methylamino]-4-ethyl-1,3-thiazole-5-carboxylic acid
PubChem CID62765116
Molecular FormulaC11H16N2O4S2
Molecular Weight304.39 g/mol
Exact Mass304.06
IUPAC Name2-[(1,1-dioxothiolan-3-yl)-methylamino]-4-ethyl-1,3-thiazole-5-carboxylic acid
SMILESCCc1nc(N(C)C2CCS(=O)(=O)C2)sc1C(=O)O
InChIInChI=1S/C11H16N2O4S2/c1-3-8-9(10(14)15)18-11(12-8)13(2)7-4-5-19(16,17)6-7/h7H,3-6H2,1-2H3,(H,14,15)
InChIKeyKVVIJZYCLYNSHQ-UHFFFAOYSA-N
XLogP1.03
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(1,1-dioxothiolan-3-yl)-methylamino]-4-propyl-1,3-thiazol-5-yl]methanol
CID 55117241
2-(1,1-dioxothiolan-3-yl)-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 104838235
4-ethyl-2-(4-methoxy-N-methylanilino)-1,3-thiazole-5-carboxylic acid
CID 62763927
2-[methyl-(3-methylcyclohexyl)amino]-4-propyl-1,3-thiazole-5-carboxylic acid
CID 62764608
4-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-5-(ethylaminomethyl)-N-methyl-1,3-thiazol-2-amine
CID 63917935
2-[cyclopropyl(3-methylbutyl)amino]-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 78917261
4-chloro-2-[(1,1-dioxothiolan-3-yl)-methylamino]-1,3-thiazole-5-carbaldehyde
CID 80687059
2-[butyl(methyl)amino]-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 62765441
2-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine
CID 64977204
4-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-1,3-thiazole-5-carboxylic acid
CID 79313038
4-[(1,1-dioxothiolan-3-yl)-methylamino]benzoic acid
CID 43648875
4-chloro-2-[(1-ethylpiperidin-4-yl)-methylamino]-1,3-thiazole-5-carboxylic acid
CID 80687645

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-methylamino]-4-ethyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-methylamino]-4-ethyl-1,3-thiazole-5-carboxylic acid (CID 62765116) is 2-[(1,1-dioxothiolan-3-yl)-methylamino]-4-ethyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)-methylamino]-4-ethyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)-methylamino]-4-ethyl-1,3-thiazole-5-carboxylic acid is CCc1nc(N(C)C2CCS(=O)(=O)C2)sc1C(=O)O.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)-methylamino]-4-ethyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is KVVIJZYCLYNSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4S2/c1-3-8-9(10(14)15)18-11(12-8)13(2)7-4-5-19(16,17)6-7/h7H,3-6H2,1-2H3,(H,14,15).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)-methylamino]-4-ethyl-1,3-thiazole-5-carboxylic acid?
2-[(1,1-dioxothiolan-3-yl)-methylamino]-4-ethyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 304.39 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)-methylamino]-4-ethyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 62765116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).