methyl 4-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]benzoate

C15H16N2O3S — CID 17424348

IUPACmethyl 4-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]benzoate
SMILESCOC(=O)c1ccc(-c2csc(NC(=O)C(C)C)n2)cc1
InChIInChI=1S/C15H16N2O3S/c1-9(2)13(18)17-15-16-12(8-21-15)10-4-6-11(7-5-10)14(19)20-3/h4-9H,1-3H3,(H,16,17,18)
InChIKeyMKHVEYOIXMBGON-UHFFFAOYSA-N
MW304.37 g/mol
LogP3.19
Rot. Bonds4

About methyl 4-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]benzoate

methyl 4-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]benzoate (PubChem CID 17424348) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is methyl 4-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]benzoate
PubChem CID17424348
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Namemethyl 4-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]benzoate
SMILESCOC(=O)c1ccc(-c2csc(NC(=O)C(C)C)n2)cc1
InChIInChI=1S/C15H16N2O3S/c1-9(2)13(18)17-15-16-12(8-21-15)10-4-6-11(7-5-10)14(19)20-3/h4-9H,1-3H3,(H,16,17,18)
InChIKeyMKHVEYOIXMBGON-UHFFFAOYSA-N
XLogP3.19
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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methyl 4-[2-[[2-(2-chlorophenyl)acetyl]amino]-1,3-thiazol-4-yl]benzoate
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methyl 4-[2-[(2-cyanoacetyl)amino]-1,3-thiazol-4-yl]benzoate
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[(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 4-methoxybenzoate
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methyl 4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]carbamoyl]benzoate
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[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 4-propan-2-ylbenzoate
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methyl 6-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]pyridine-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]benzoate?
The IUPAC name of methyl 4-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]benzoate (CID 17424348) is methyl 4-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]benzoate.
What is the SMILES notation for methyl 4-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]benzoate?
The canonical SMILES for methyl 4-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]benzoate is COC(=O)c1ccc(-c2csc(NC(=O)C(C)C)n2)cc1.
What is the InChIKey of methyl 4-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]benzoate?
The InChIKey is MKHVEYOIXMBGON-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-9(2)13(18)17-15-16-12(8-21-15)10-4-6-11(7-5-10)14(19)20-3/h4-9H,1-3H3,(H,16,17,18).
What are the key properties of methyl 4-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]benzoate?
methyl 4-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]benzoate has a molecular weight of 304.37 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]benzoate is sourced from PubChem (CID 17424348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).