2-[[(1,1-dioxothiolan-2-yl)methylcarbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid

C11H15N3O5S2 — CID 81043037

IUPAC2-[[(1,1-dioxothiolan-2-yl)methylcarbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(NCc1nc(C(=O)O)cs1)NCC1CCCS1(=O)=O
InChIInChI=1S/C11H15N3O5S2/c15-10(16)8-6-20-9(14-8)5-13-11(17)12-4-7-2-1-3-21(7,18)19/h6-7H,1-5H2,(H,15,16)(H2,12,13,17)
InChIKeyCKAIXWIXIDSYKY-UHFFFAOYSA-N
MW333.39 g/mol
LogP0.22
Rot. Bonds5

About 2-[[(1,1-dioxothiolan-2-yl)methylcarbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid

2-[[(1,1-dioxothiolan-2-yl)methylcarbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 81043037) has the molecular formula C11H15N3O5S2 and a molecular weight of 333.39 g/mol. Its IUPAC name is 2-[[(1,1-dioxothiolan-2-yl)methylcarbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[(1,1-dioxothiolan-2-yl)methylcarbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID81043037
Molecular FormulaC11H15N3O5S2
Molecular Weight333.39 g/mol
Exact Mass333.05
IUPAC Name2-[[(1,1-dioxothiolan-2-yl)methylcarbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(NCc1nc(C(=O)O)cs1)NCC1CCCS1(=O)=O
InChIInChI=1S/C11H15N3O5S2/c15-10(16)8-6-20-9(14-8)5-13-11(17)12-4-7-2-1-3-21(7,18)19/h6-7H,1-5H2,(H,15,16)(H2,12,13,17)
InChIKeyCKAIXWIXIDSYKY-UHFFFAOYSA-N
XLogP0.22
TPSA125.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 50.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[(1,1-dioxothiolan-2-yl)methylcarbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid with MolForge

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Related Compounds

2-[(cyclobutylmethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379771
2-[(cyclobutylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66381336
2-[(oxan-2-ylmethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379785
2-[[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 106020912
2-[(cycloheptanecarbonylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66380665
2-[2-(cyclobutylmethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374104
2-[(cyclopent-3-en-1-ylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 113475823
2-[(thiane-2-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 80594027
2-[[(1-methylcycloheptanecarbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 120527099
2-[[[2-(cyclopropylmethylamino)acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380513
2-[(propylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66380294
N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine
CID 81038989

Frequently Asked Questions

What is the IUPAC name of 2-[[(1,1-dioxothiolan-2-yl)methylcarbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[(1,1-dioxothiolan-2-yl)methylcarbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid (CID 81043037) is 2-[[(1,1-dioxothiolan-2-yl)methylcarbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[(1,1-dioxothiolan-2-yl)methylcarbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[(1,1-dioxothiolan-2-yl)methylcarbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid is O=C(NCc1nc(C(=O)O)cs1)NCC1CCCS1(=O)=O.
What is the InChIKey of 2-[[(1,1-dioxothiolan-2-yl)methylcarbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is CKAIXWIXIDSYKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O5S2/c15-10(16)8-6-20-9(14-8)5-13-11(17)12-4-7-2-1-3-21(7,18)19/h6-7H,1-5H2,(H,15,16)(H2,12,13,17).
What are the key properties of 2-[[(1,1-dioxothiolan-2-yl)methylcarbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[(1,1-dioxothiolan-2-yl)methylcarbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 333.39 g/mol, XLogP of 0.22, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1,1-dioxothiolan-2-yl)methylcarbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 81043037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).