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

C10H15ClN2O2S2 — CID 115886104

IUPACmethyl 4-chloro-2-(1-ethylsulfanylpropan-2-ylamino)-1,3-thiazole-5-carboxylate
SMILESCCSCC(C)Nc1nc(Cl)c(C(=O)OC)s1
InChIInChI=1S/C10H15ClN2O2S2/c1-4-16-5-6(2)12-10-13-8(11)7(17-10)9(14)15-3/h6H,4-5H2,1-3H3,(H,12,13)
InChIKeyXTWALQWNQMIGAC-UHFFFAOYSA-N
MW294.83 g/mol
LogP3.14
Rot. Bonds6

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

methyl 4-chloro-2-(1-ethylsulfanylpropan-2-ylamino)-1,3-thiazole-5-carboxylate (PubChem CID 115886104) has the molecular formula C10H15ClN2O2S2 and a molecular weight of 294.83 g/mol. Its IUPAC name is methyl 4-chloro-2-(1-ethylsulfanylpropan-2-ylamino)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-(1-ethylsulfanylpropan-2-ylamino)-1,3-thiazole-5-carboxylate
PubChem CID115886104
Molecular FormulaC10H15ClN2O2S2
Molecular Weight294.83 g/mol
Exact Mass294.03
IUPAC Namemethyl 4-chloro-2-(1-ethylsulfanylpropan-2-ylamino)-1,3-thiazole-5-carboxylate
SMILESCCSCC(C)Nc1nc(Cl)c(C(=O)OC)s1
InChIInChI=1S/C10H15ClN2O2S2/c1-4-16-5-6(2)12-10-13-8(11)7(17-10)9(14)15-3/h6H,4-5H2,1-3H3,(H,12,13)
InChIKeyXTWALQWNQMIGAC-UHFFFAOYSA-N
XLogP3.14
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.83
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-chloro-2-(heptan-2-ylamino)-1,3-thiazole-5-carboxylate
CID 54955467
methyl 4-chloro-2-(propan-2-ylamino)-1,3-thiazole-5-carboxylate
CID 60844910
methyl 4-chloro-2-(1-hydroxybutan-2-ylamino)-1,3-thiazole-5-carboxylate
CID 60844917
methyl 4-chloro-2-[[(2R)-2-hydroxypropyl]amino]-1,3-thiazole-5-carboxylate
CID 93314166
methyl 4-chloro-2-(2,3-dimethylbutylamino)-1,3-thiazole-5-carboxylate
CID 64597021
methyl 4-chloro-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazole-5-carboxylate
CID 103768475
methyl 4-chloro-2-[1-(5-methylfuran-2-yl)ethylamino]-1,3-thiazole-5-carboxylate
CID 61478614
methyl 4-chloro-2-(7-methyloctylamino)-1,3-thiazole-5-carboxylate
CID 107817531
methyl 4-chloro-2-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]-1,3-thiazole-5-carboxylate
CID 115885993
methyl 4-chloro-2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1,3-thiazole-5-carboxylate
CID 107854329
methyl 4-chloro-2-[(2-hydroxy-2-methylbutyl)amino]-1,3-thiazole-5-carboxylate
CID 63963192
methyl 4-chloro-2-[[2-(ethylamino)-2-oxoethyl]amino]-1,3-thiazole-5-carboxylate
CID 54926441

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-(1-ethylsulfanylpropan-2-ylamino)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-(1-ethylsulfanylpropan-2-ylamino)-1,3-thiazole-5-carboxylate (CID 115886104) is methyl 4-chloro-2-(1-ethylsulfanylpropan-2-ylamino)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-(1-ethylsulfanylpropan-2-ylamino)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-(1-ethylsulfanylpropan-2-ylamino)-1,3-thiazole-5-carboxylate is CCSCC(C)Nc1nc(Cl)c(C(=O)OC)s1.
What is the InChIKey of methyl 4-chloro-2-(1-ethylsulfanylpropan-2-ylamino)-1,3-thiazole-5-carboxylate?
The InChIKey is XTWALQWNQMIGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClN2O2S2/c1-4-16-5-6(2)12-10-13-8(11)7(17-10)9(14)15-3/h6H,4-5H2,1-3H3,(H,12,13).
What are the key properties of methyl 4-chloro-2-(1-ethylsulfanylpropan-2-ylamino)-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-(1-ethylsulfanylpropan-2-ylamino)-1,3-thiazole-5-carboxylate has a molecular weight of 294.83 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-(1-ethylsulfanylpropan-2-ylamino)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 115886104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).