methyl 2-(4-propan-2-ylanilino)-1,3-thiazole-4-carboxylate

C14H16N2O2S — CID 113306613

IUPACmethyl 2-(4-propan-2-ylanilino)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(Nc2ccc(C(C)C)cc2)n1
InChIInChI=1S/C14H16N2O2S/c1-9(2)10-4-6-11(7-5-10)15-14-16-12(8-19-14)13(17)18-3/h4-9H,1-3H3,(H,15,16)
InChIKeyXBACGHOCUUACSQ-UHFFFAOYSA-N
MW276.36 g/mol
LogP3.80
Rot. Bonds4

About methyl 2-(4-propan-2-ylanilino)-1,3-thiazole-4-carboxylate

methyl 2-(4-propan-2-ylanilino)-1,3-thiazole-4-carboxylate (PubChem CID 113306613) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is methyl 2-(4-propan-2-ylanilino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-propan-2-ylanilino)-1,3-thiazole-4-carboxylate
PubChem CID113306613
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Namemethyl 2-(4-propan-2-ylanilino)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(Nc2ccc(C(C)C)cc2)n1
InChIInChI=1S/C14H16N2O2S/c1-9(2)10-4-6-11(7-5-10)15-14-16-12(8-19-14)13(17)18-3/h4-9H,1-3H3,(H,15,16)
InChIKeyXBACGHOCUUACSQ-UHFFFAOYSA-N
XLogP3.80
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[4-(dimethylamino)anilino]-1,3-thiazole-4-carboxylate
CID 115423636
methyl 2-(4-methylsulfonylanilino)-1,3-thiazole-4-carboxylate
CID 115423211
methyl 2-[2-(4-propan-2-ylanilino)-1,3-thiazol-4-yl]acetate
CID 112724647
methyl 2-[1-(4-chlorophenyl)ethylamino]-1,3-thiazole-4-carboxylate
CID 115423903
methyl 2-(3,5-difluoroanilino)-1,3-thiazole-4-carboxylate
CID 115423273
methyl 2-(3-fluoroanilino)-1,3-thiazole-4-carboxylate
CID 115423227
methyl 2-[1-(4-fluorophenyl)ethylamino]-1,3-thiazole-4-carboxylate
CID 113306846
methyl 2-[(5-methyl-3-pyridinyl)amino]-1,3-thiazole-4-carboxylate
CID 107587138
1-[4-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]amino]phenyl]ethanone
CID 84564238
2-(4-methoxyanilino)-N-(1-phenylethyl)-1,3-thiazole-4-carboxamide
CID 3663502
methyl 2-(2-methylanilino)-1,3-thiazole-4-carboxylate
CID 115423299
methyl 2-(2,6-difluoroanilino)-1,3-thiazole-4-carboxylate
CID 113306686

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-propan-2-ylanilino)-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-(4-propan-2-ylanilino)-1,3-thiazole-4-carboxylate (CID 113306613) is methyl 2-(4-propan-2-ylanilino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-(4-propan-2-ylanilino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-(4-propan-2-ylanilino)-1,3-thiazole-4-carboxylate is COC(=O)c1csc(Nc2ccc(C(C)C)cc2)n1.
What is the InChIKey of methyl 2-(4-propan-2-ylanilino)-1,3-thiazole-4-carboxylate?
The InChIKey is XBACGHOCUUACSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-9(2)10-4-6-11(7-5-10)15-14-16-12(8-19-14)13(17)18-3/h4-9H,1-3H3,(H,15,16).
What are the key properties of methyl 2-(4-propan-2-ylanilino)-1,3-thiazole-4-carboxylate?
methyl 2-(4-propan-2-ylanilino)-1,3-thiazole-4-carboxylate has a molecular weight of 276.36 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-propan-2-ylanilino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 113306613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).