2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-5-carboxylic acid

C10H14N2O4S — CID 22350419

IUPAC2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-5-carboxylic acid
SMILESCN(C(=O)OC(C)(C)C)c1ncc(C(=O)O)s1
InChIInChI=1S/C10H14N2O4S/c1-10(2,3)16-9(15)12(4)8-11-5-6(17-8)7(13)14/h5H,1-4H3,(H,13,14)
InChIKeyZBXPFPUNWAKYKT-UHFFFAOYSA-N
MW258.30 g/mol
LogP2.21
Rot. Bonds2

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

2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-5-carboxylic acid (PubChem CID 22350419) has the molecular formula C10H14N2O4S and a molecular weight of 258.30 g/mol. Its IUPAC name is 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-5-carboxylic acid
PubChem CID22350419
Molecular FormulaC10H14N2O4S
Molecular Weight258.30 g/mol
Exact Mass258.07
IUPAC Name2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-5-carboxylic acid
SMILESCN(C(=O)OC(C)(C)C)c1ncc(C(=O)O)s1
InChIInChI=1S/C10H14N2O4S/c1-10(2,3)16-9(15)12(4)8-11-5-6(17-8)7(13)14/h5H,1-4H3,(H,13,14)
InChIKeyZBXPFPUNWAKYKT-UHFFFAOYSA-N
XLogP2.21
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Tert-butyl 2-{[(dimethylamino)methylene]amino}-1,3-thiazole-5-carboxylate
CID 9633626
2-N-Boc-Amino-Thiazole-5-Carboxylic Acid
CID 22271442
2-(Pyrrolidin-1-yl)thiazole-5-carboxylic acid
CID 24229715
2-Acetamido-1,3-thiazole-5-carboxylic acid
CID 44118319
2-(Methylamino)-1,3-thiazole-5-carboxylic acid
CID 57971496
2-(Dimethylamino)-1,3-thiazole-5-carboxylic acid
CID 62753131
2-{4-[(Tert-butoxy)carbonyl]piperazin-1-yl}-1,3-thiazole-5-carboxylic acid
CID 67294012
2-(2-Methylpropanamido)-1,3-thiazole-5-carboxylic acid
CID 138472962
Ethyl 2-((tert-butoxy(hydroxy)methylidene)amino)-1,3-thiazole-5-carboxylate
CID 7213140
Tert-butyl 2-{[(dimethylamino)methylidene]amino}-1,3-thiazole-5-carboxylate
CID 3738801
2-(4-Methylpiperazin-1-yl)-1,3-thiazole-5-carboxylic acid dihydrochloride
CID 54595164
Methyl 2-((tert-butoxycarbonyl)amino)thiazole-5-carboxylate
CID 45117879

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-5-carboxylic acid (CID 22350419) is 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-5-carboxylic acid is CN(C(=O)OC(C)(C)C)c1ncc(C(=O)O)s1.
What is the InChIKey of 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-5-carboxylic acid?
The InChIKey is ZBXPFPUNWAKYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4S/c1-10(2,3)16-9(15)12(4)8-11-5-6(17-8)7(13)14/h5H,1-4H3,(H,13,14).
What are the key properties of 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-5-carboxylic acid?
2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-5-carboxylic acid has a molecular weight of 258.30 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 22350419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).