methyl 4-chloro-2-[(2-methylcyclopropyl)methylamino]-1,3-thiazole-5-carboxylate

C10H13ClN2O2S — CID 115885990

IUPACmethyl 4-chloro-2-[(2-methylcyclopropyl)methylamino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NCC2CC2C)nc1Cl
InChIInChI=1S/C10H13ClN2O2S/c1-5-3-6(5)4-12-10-13-8(11)7(16-10)9(14)15-2/h5-6H,3-4H2,1-2H3,(H,12,13)
InChIKeyVSSAHHAAKASBMJ-UHFFFAOYSA-N
MW260.75 g/mol
LogP2.65
Rot. Bonds4

About methyl 4-chloro-2-[(2-methylcyclopropyl)methylamino]-1,3-thiazole-5-carboxylate

methyl 4-chloro-2-[(2-methylcyclopropyl)methylamino]-1,3-thiazole-5-carboxylate (PubChem CID 115885990) has the molecular formula C10H13ClN2O2S and a molecular weight of 260.75 g/mol. Its IUPAC name is methyl 4-chloro-2-[(2-methylcyclopropyl)methylamino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-[(2-methylcyclopropyl)methylamino]-1,3-thiazole-5-carboxylate
PubChem CID115885990
Molecular FormulaC10H13ClN2O2S
Molecular Weight260.75 g/mol
Exact Mass260.04
IUPAC Namemethyl 4-chloro-2-[(2-methylcyclopropyl)methylamino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NCC2CC2C)nc1Cl
InChIInChI=1S/C10H13ClN2O2S/c1-5-3-6(5)4-12-10-13-8(11)7(16-10)9(14)15-2/h5-6H,3-4H2,1-2H3,(H,12,13)
InChIKeyVSSAHHAAKASBMJ-UHFFFAOYSA-N
XLogP2.65
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.75
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-chloro-2-[(4-methylcyclohexyl)methylamino]-1,3-thiazole-5-carboxylate
CID 61372601
methyl 4-chloro-2-(oxan-4-ylmethylamino)-1,3-thiazole-5-carboxylate
CID 62350309
methyl 4-chloro-2-[[(2R)-2-hydroxypropyl]amino]-1,3-thiazole-5-carboxylate
CID 93314166
methyl 4-chloro-2-(2-methylprop-2-enylamino)-1,3-thiazole-5-carboxylate
CID 104952855
methyl 4-methyl-2-[(2-methylcyclohexyl)methylamino]-1,3-thiazole-5-carboxylate
CID 80570343
methyl 4-chloro-2-[(4-methylmorpholin-2-yl)methylamino]-1,3-thiazole-5-carboxylate
CID 78952494
methyl 4-chloro-2-(2,3-dimethylbutylamino)-1,3-thiazole-5-carboxylate
CID 64597021
methyl 4-chloro-2-[(2,3-dimethylcyclopentyl)amino]-1,3-thiazole-5-carboxylate
CID 64921664
methyl 4-chloro-2-[[2-(ethylamino)-2-oxoethyl]amino]-1,3-thiazole-5-carboxylate
CID 54926441
methyl 4-chloro-2-[(2-hydroxy-2-methylbutyl)amino]-1,3-thiazole-5-carboxylate
CID 63963192
methyl 4-chloro-2-[(2,2-difluoro-3-hydroxypropyl)amino]-1,3-thiazole-5-carboxylate
CID 104858522
methyl 4-chloro-2-(cyclohexylamino)-1,3-thiazole-5-carboxylate
CID 47257578

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-[(2-methylcyclopropyl)methylamino]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-[(2-methylcyclopropyl)methylamino]-1,3-thiazole-5-carboxylate (CID 115885990) is methyl 4-chloro-2-[(2-methylcyclopropyl)methylamino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-[(2-methylcyclopropyl)methylamino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-[(2-methylcyclopropyl)methylamino]-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NCC2CC2C)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-[(2-methylcyclopropyl)methylamino]-1,3-thiazole-5-carboxylate?
The InChIKey is VSSAHHAAKASBMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O2S/c1-5-3-6(5)4-12-10-13-8(11)7(16-10)9(14)15-2/h5-6H,3-4H2,1-2H3,(H,12,13).
What are the key properties of methyl 4-chloro-2-[(2-methylcyclopropyl)methylamino]-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-[(2-methylcyclopropyl)methylamino]-1,3-thiazole-5-carboxylate has a molecular weight of 260.75 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-[(2-methylcyclopropyl)methylamino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 115885990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).