methyl 4-chloro-2-(2-methylpropylamino)-1,3-thiazole-5-carboxylate

C9H13ClN2O2S — CID 47256161

IUPACmethyl 4-chloro-2-(2-methylpropylamino)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NCC(C)C)nc1Cl
InChIInChI=1S/C9H13ClN2O2S/c1-5(2)4-11-9-12-7(10)6(15-9)8(13)14-3/h5H,4H2,1-3H3,(H,11,12)
InChIKeyYBYUYQFODPMWKH-UHFFFAOYSA-N
MW248.73 g/mol
LogP2.65
Rot. Bonds4

About methyl 4-chloro-2-(2-methylpropylamino)-1,3-thiazole-5-carboxylate

methyl 4-chloro-2-(2-methylpropylamino)-1,3-thiazole-5-carboxylate (PubChem CID 47256161) has the molecular formula C9H13ClN2O2S and a molecular weight of 248.73 g/mol. Its IUPAC name is methyl 4-chloro-2-(2-methylpropylamino)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-(2-methylpropylamino)-1,3-thiazole-5-carboxylate
PubChem CID47256161
Molecular FormulaC9H13ClN2O2S
Molecular Weight248.73 g/mol
Exact Mass248.04
IUPAC Namemethyl 4-chloro-2-(2-methylpropylamino)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NCC(C)C)nc1Cl
InChIInChI=1S/C9H13ClN2O2S/c1-5(2)4-11-9-12-7(10)6(15-9)8(13)14-3/h5H,4H2,1-3H3,(H,11,12)
InChIKeyYBYUYQFODPMWKH-UHFFFAOYSA-N
XLogP2.65
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.73
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-(2-methylpropylamino)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-(2-methylpropylamino)-1,3-thiazole-5-carboxylate (CID 47256161) is methyl 4-chloro-2-(2-methylpropylamino)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-(2-methylpropylamino)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-(2-methylpropylamino)-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NCC(C)C)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-(2-methylpropylamino)-1,3-thiazole-5-carboxylate?
The InChIKey is YBYUYQFODPMWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O2S/c1-5(2)4-11-9-12-7(10)6(15-9)8(13)14-3/h5H,4H2,1-3H3,(H,11,12).
What are the key properties of methyl 4-chloro-2-(2-methylpropylamino)-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-(2-methylpropylamino)-1,3-thiazole-5-carboxylate has a molecular weight of 248.73 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-methylpropylamino)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 47256161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).