2-[[(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid

C14H17N3O3S2 — CID 119245261

IUPAC2-[[(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCc1nc(C(C)(C)C)sc1C(=O)NCc1nc(C(=O)O)cs1
InChIInChI=1S/C14H17N3O3S2/c1-7-10(22-13(16-7)14(2,3)4)11(18)15-5-9-17-8(6-21-9)12(19)20/h6H,5H2,1-4H3,(H,15,18)(H,19,20)
InChIKeyKFKRVNJWWKHFBI-UHFFFAOYSA-N
MW339.44 g/mol
LogP2.83
Rot. Bonds4

About 2-[[(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid

2-[[(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 119245261) has the molecular formula C14H17N3O3S2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 2-[[(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID119245261
Molecular FormulaC14H17N3O3S2
Molecular Weight339.44 g/mol
Exact Mass339.07
IUPAC Name2-[[(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCc1nc(C(C)(C)C)sc1C(=O)NCc1nc(C(=O)O)cs1
InChIInChI=1S/C14H17N3O3S2/c1-7-10(22-13(16-7)14(2,3)4)11(18)15-5-9-17-8(6-21-9)12(19)20/h6H,5H2,1-4H3,(H,15,18)(H,19,20)
InChIKeyKFKRVNJWWKHFBI-UHFFFAOYSA-N
XLogP2.83
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid with MolForge

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Related Compounds

2-[[(2,5-dimethylthiophene-3-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380470
2-[[(2-amino-2-methylpropanoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379345
2-[[(4-propylthiadiazole-5-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66381029
2-tert-butyl-N-[(6-methoxy-3-pyridinyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 48985394
2-[[[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 79376567
2-[[[2-(ethylamino)-2-methylpropanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66378761
2-[(3-methylpentan-3-ylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 106330610
2-[[(3-methylpyridine-2-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379682
2-[[(4-methoxythiophene-2-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 81126813
2-[[(3-methylbenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380639
2-[[(3-methylfuran-2-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379894
2-[[(2,2,2-trifluoroacetyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66381434

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid (CID 119245261) is 2-[[(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid is Cc1nc(C(C)(C)C)sc1C(=O)NCc1nc(C(=O)O)cs1.
What is the InChIKey of 2-[[(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is KFKRVNJWWKHFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S2/c1-7-10(22-13(16-7)14(2,3)4)11(18)15-5-9-17-8(6-21-9)12(19)20/h6H,5H2,1-4H3,(H,15,18)(H,19,20).
What are the key properties of 2-[[(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 339.44 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 119245261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).