2-[(1,1-dioxothiolan-3-yl)methyl]-1,3-thiazole-5-carboxylic acid

C9H11NO4S2 — CID 115090145

IUPAC2-[(1,1-dioxothiolan-3-yl)methyl]-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(CC2CCS(=O)(=O)C2)s1
InChIInChI=1S/C9H11NO4S2/c11-9(12)7-4-10-8(15-7)3-6-1-2-16(13,14)5-6/h4,6H,1-3,5H2,(H,11,12)
InChIKeyURGOOMGYMUQQSJ-UHFFFAOYSA-N
MW261.32 g/mol
LogP0.82
Rot. Bonds3

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

2-[(1,1-dioxothiolan-3-yl)methyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 115090145) has the molecular formula C9H11NO4S2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)methyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)methyl]-1,3-thiazole-5-carboxylic acid
PubChem CID115090145
Molecular FormulaC9H11NO4S2
Molecular Weight261.32 g/mol
Exact Mass261.01
IUPAC Name2-[(1,1-dioxothiolan-3-yl)methyl]-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(CC2CCS(=O)(=O)C2)s1
InChIInChI=1S/C9H11NO4S2/c11-9(12)7-4-10-8(15-7)3-6-1-2-16(13,14)5-6/h4,6H,1-3,5H2,(H,11,12)
InChIKeyURGOOMGYMUQQSJ-UHFFFAOYSA-N
XLogP0.82
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[(1,1-dioxothiolan-3-yl)methyl]-1,3-thiazol-5-yl]propan-2-amine
CID 115090109
2-[(1-cyclopropylsulfonylpiperidin-4-yl)methyl]-1,3-thiazole-5-carboxylic acid
CID 136571997
2-[2-[(1,1-dioxothiolan-3-yl)methyl]-1,3-thiazol-5-yl]propan-1-amine
CID 115090067
2-(thiolan-2-ylmethyl)-1,3-thiazole-5-carboxylic acid
CID 115090879
[2-[(1,1-dioxothiolan-3-yl)methyl]-1,3-thiazol-4-yl]methanol
CID 115087903
1-[2-[(1,1-dioxothian-3-yl)methyl]-1,3-thiazol-5-yl]ethanol
CID 115091052
2-[(1,1-dioxothian-3-yl)methyl]-1,3-thiazole-5-carbaldehyde
CID 115091065
1-[2-[(1-methylpyrrolidin-3-yl)methyl]-1,3-thiazol-5-yl]ethanone
CID 115090032
3-[(1,1-dioxothiolan-3-yl)methyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-6-carboxylic acid
CID 117147829
2-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-thiazol-5-yl]propan-1-ol
CID 115090223
1-[2-(cyclopropylmethyl)-1,3-thiazol-5-yl]-2-methylpropan-1-one
CID 171594182
2-[2-(4-methylpiperidin-1-yl)ethyl]-1,3-thiazole-5-carboxylic acid
CID 82191374

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)methyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)methyl]-1,3-thiazole-5-carboxylic acid (CID 115090145) is 2-[(1,1-dioxothiolan-3-yl)methyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)methyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)methyl]-1,3-thiazole-5-carboxylic acid is O=C(O)c1cnc(CC2CCS(=O)(=O)C2)s1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)methyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is URGOOMGYMUQQSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4S2/c11-9(12)7-4-10-8(15-7)3-6-1-2-16(13,14)5-6/h4,6H,1-3,5H2,(H,11,12).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)methyl]-1,3-thiazole-5-carboxylic acid?
2-[(1,1-dioxothiolan-3-yl)methyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 261.32 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)methyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 115090145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).