methyl 4-chloro-2-[cyclopropyl(3-methylbutyl)amino]-1,3-thiazole-5-carboxylate

C13H19ClN2O2S — CID 78974481

IUPACmethyl 4-chloro-2-[cyclopropyl(3-methylbutyl)amino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N(CCC(C)C)C2CC2)nc1Cl
InChIInChI=1S/C13H19ClN2O2S/c1-8(2)6-7-16(9-4-5-9)13-15-11(14)10(19-13)12(17)18-3/h8-9H,4-7H2,1-3H3
InChIKeyKGTKTNZZFNESGA-UHFFFAOYSA-N
MW302.83 g/mol
LogP3.60
Rot. Bonds6

About methyl 4-chloro-2-[cyclopropyl(3-methylbutyl)amino]-1,3-thiazole-5-carboxylate

methyl 4-chloro-2-[cyclopropyl(3-methylbutyl)amino]-1,3-thiazole-5-carboxylate (PubChem CID 78974481) has the molecular formula C13H19ClN2O2S and a molecular weight of 302.83 g/mol. Its IUPAC name is methyl 4-chloro-2-[cyclopropyl(3-methylbutyl)amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-[cyclopropyl(3-methylbutyl)amino]-1,3-thiazole-5-carboxylate
PubChem CID78974481
Molecular FormulaC13H19ClN2O2S
Molecular Weight302.83 g/mol
Exact Mass302.09
IUPAC Namemethyl 4-chloro-2-[cyclopropyl(3-methylbutyl)amino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N(CCC(C)C)C2CC2)nc1Cl
InChIInChI=1S/C13H19ClN2O2S/c1-8(2)6-7-16(9-4-5-9)13-15-11(14)10(19-13)12(17)18-3/h8-9H,4-7H2,1-3H3
InChIKeyKGTKTNZZFNESGA-UHFFFAOYSA-N
XLogP3.60
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.83
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-chloro-2-[2-cyanoethyl(cyclopropyl)amino]-1,3-thiazole-5-carboxylate
CID 54997228
methyl 2-[bis(3-methylbutyl)amino]-4-chloro-1,3-thiazole-5-carboxylate
CID 107870637
methyl 4-chloro-2-[(4-ethylcyclohexyl)-methylamino]-1,3-thiazole-5-carboxylate
CID 61450285
5-acetyl-2-[cyclopropyl(3-methylbutyl)amino]-1,3-thiazole-4-carboxylic acid
CID 106697473
2-[cyclopropyl(3-methylbutyl)amino]-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 78917261
methyl 4-chloro-2-[methyl-(1-methylpiperidin-4-yl)amino]-1,3-thiazole-5-carboxylate
CID 54926723
methyl 2-[cyclopropyl(2-methoxyethyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 80569715
methyl 4-chloro-2-[methyl(propyl)amino]-1,3-thiazole-5-carboxylate
CID 60845621
methyl 4-chloro-2-[methyl(2-propan-2-yloxyethyl)amino]-1,3-thiazole-5-carboxylate
CID 80707719
methyl 2-[butan-2-yl(2-methoxyethyl)amino]-4-chloro-1,3-thiazole-5-carboxylate
CID 55000172
methyl 4-chloro-2-[methyl(pentan-3-yl)amino]-1,3-thiazole-5-carboxylate
CID 60843891
methyl 4-chloro-2-[methyl(oxan-4-ylmethyl)amino]-1,3-thiazole-5-carboxylate
CID 63706083

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-[cyclopropyl(3-methylbutyl)amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-[cyclopropyl(3-methylbutyl)amino]-1,3-thiazole-5-carboxylate (CID 78974481) is methyl 4-chloro-2-[cyclopropyl(3-methylbutyl)amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-[cyclopropyl(3-methylbutyl)amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-[cyclopropyl(3-methylbutyl)amino]-1,3-thiazole-5-carboxylate is COC(=O)c1sc(N(CCC(C)C)C2CC2)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-[cyclopropyl(3-methylbutyl)amino]-1,3-thiazole-5-carboxylate?
The InChIKey is KGTKTNZZFNESGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O2S/c1-8(2)6-7-16(9-4-5-9)13-15-11(14)10(19-13)12(17)18-3/h8-9H,4-7H2,1-3H3.
What are the key properties of methyl 4-chloro-2-[cyclopropyl(3-methylbutyl)amino]-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-[cyclopropyl(3-methylbutyl)amino]-1,3-thiazole-5-carboxylate has a molecular weight of 302.83 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-[cyclopropyl(3-methylbutyl)amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 78974481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).