4-chloro-2-[methyl(4-methylpentan-2-yl)amino]-1,3-thiazole-5-carboxylic acid

C11H17ClN2O2S — CID 80688200

IUPAC4-chloro-2-[methyl(4-methylpentan-2-yl)amino]-1,3-thiazole-5-carboxylic acid
SMILESCC(C)CC(C)N(C)c1nc(Cl)c(C(=O)O)s1
InChIInChI=1S/C11H17ClN2O2S/c1-6(2)5-7(3)14(4)11-13-9(12)8(17-11)10(15)16/h6-7H,5H2,1-4H3,(H,15,16)
InChIKeyZCNYBRBRDHIRLB-UHFFFAOYSA-N
MW276.79 g/mol
LogP3.37
Rot. Bonds5

About 4-chloro-2-[methyl(4-methylpentan-2-yl)amino]-1,3-thiazole-5-carboxylic acid

4-chloro-2-[methyl(4-methylpentan-2-yl)amino]-1,3-thiazole-5-carboxylic acid (PubChem CID 80688200) has the molecular formula C11H17ClN2O2S and a molecular weight of 276.79 g/mol. Its IUPAC name is 4-chloro-2-[methyl(4-methylpentan-2-yl)amino]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-chloro-2-[methyl(4-methylpentan-2-yl)amino]-1,3-thiazole-5-carboxylic acid
PubChem CID80688200
Molecular FormulaC11H17ClN2O2S
Molecular Weight276.79 g/mol
Exact Mass276.07
IUPAC Name4-chloro-2-[methyl(4-methylpentan-2-yl)amino]-1,3-thiazole-5-carboxylic acid
SMILESCC(C)CC(C)N(C)c1nc(Cl)c(C(=O)O)s1
InChIInChI=1S/C11H17ClN2O2S/c1-6(2)5-7(3)14(4)11-13-9(12)8(17-11)10(15)16/h6-7H,5H2,1-4H3,(H,15,16)
InChIKeyZCNYBRBRDHIRLB-UHFFFAOYSA-N
XLogP3.37
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.79
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-2-[ethyl(methyl)amino]-1,3-thiazole-5-carboxylic acid
CID 80687541
methyl 4-methyl-2-[methyl(4-methylpentan-2-yl)amino]-1,3-thiazole-5-carboxylate
CID 80569705
4-chloro-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,3-thiazole-5-carboxylic acid
CID 80687094
4-chloro-2-[(1-ethylpiperidin-4-yl)-methylamino]-1,3-thiazole-5-carboxylic acid
CID 80687645
methyl 4-chloro-2-[methyl(pentan-3-yl)amino]-1,3-thiazole-5-carboxylate
CID 60843891
ethyl 5-methyl-2-[methyl(4-methylpentan-2-yl)amino]-1,3-thiazole-4-carboxylate
CID 116526729
4-chloro-2-[(3-fluorophenyl)methyl-methylamino]-1,3-thiazole-5-carboxylic acid
CID 78979630
2-[(4-bromothiophen-2-yl)methyl-methylamino]-4-chloro-1,3-thiazole-5-carboxylic acid
CID 80688292
methyl 2-[bis(3-methylbutyl)amino]-4-chloro-1,3-thiazole-5-carboxylate
CID 107870637
4-tert-butyl-2-[methyl(3-methylbutyl)amino]-1,3-thiazole-5-carboxylic acid
CID 62765477
4-chloro-2-[furan-2-ylmethyl(methyl)amino]-1,3-thiazole-5-carboxylic acid
CID 78979678
4-chloro-2-[(2-fluorophenyl)methyl-methylamino]-1,3-thiazole-5-carboxylic acid
CID 78979407

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[methyl(4-methylpentan-2-yl)amino]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-chloro-2-[methyl(4-methylpentan-2-yl)amino]-1,3-thiazole-5-carboxylic acid (CID 80688200) is 4-chloro-2-[methyl(4-methylpentan-2-yl)amino]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-chloro-2-[methyl(4-methylpentan-2-yl)amino]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-chloro-2-[methyl(4-methylpentan-2-yl)amino]-1,3-thiazole-5-carboxylic acid is CC(C)CC(C)N(C)c1nc(Cl)c(C(=O)O)s1.
What is the InChIKey of 4-chloro-2-[methyl(4-methylpentan-2-yl)amino]-1,3-thiazole-5-carboxylic acid?
The InChIKey is ZCNYBRBRDHIRLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2O2S/c1-6(2)5-7(3)14(4)11-13-9(12)8(17-11)10(15)16/h6-7H,5H2,1-4H3,(H,15,16).
What are the key properties of 4-chloro-2-[methyl(4-methylpentan-2-yl)amino]-1,3-thiazole-5-carboxylic acid?
4-chloro-2-[methyl(4-methylpentan-2-yl)amino]-1,3-thiazole-5-carboxylic acid has a molecular weight of 276.79 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[methyl(4-methylpentan-2-yl)amino]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 80688200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).