methyl 3-[(2-propan-2-yl-1,3-thiazole-4-carbonyl)amino]benzoate

C15H16N2O3S — CID 110694272

IUPACmethyl 3-[(2-propan-2-yl-1,3-thiazole-4-carbonyl)amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2csc(C(C)C)n2)c1
InChIInChI=1S/C15H16N2O3S/c1-9(2)14-17-12(8-21-14)13(18)16-11-6-4-5-10(7-11)15(19)20-3/h4-9H,1-3H3,(H,16,18)
InChIKeyNCCMJBRQNYYNRT-UHFFFAOYSA-N
MW304.37 g/mol
LogP3.31
Rot. Bonds4

About methyl 3-[(2-propan-2-yl-1,3-thiazole-4-carbonyl)amino]benzoate

methyl 3-[(2-propan-2-yl-1,3-thiazole-4-carbonyl)amino]benzoate (PubChem CID 110694272) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is methyl 3-[(2-propan-2-yl-1,3-thiazole-4-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[(2-propan-2-yl-1,3-thiazole-4-carbonyl)amino]benzoate
PubChem CID110694272
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Namemethyl 3-[(2-propan-2-yl-1,3-thiazole-4-carbonyl)amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2csc(C(C)C)n2)c1
InChIInChI=1S/C15H16N2O3S/c1-9(2)14-17-12(8-21-14)13(18)16-11-6-4-5-10(7-11)15(19)20-3/h4-9H,1-3H3,(H,16,18)
InChIKeyNCCMJBRQNYYNRT-UHFFFAOYSA-N
XLogP3.31
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 ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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methyl 3-(pyrimidine-4-carbonylamino)benzoate
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methyl 3-[(5-methyl-1-propan-2-ylpyrazole-3-carbonyl)amino]benzoate
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3-methoxy-N-[3-(2-propan-2-yl-1,3-thiazol-4-yl)phenyl]benzamide
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methyl 3-[1-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzoate
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methyl 3-[[4-(3-chloroanilino)pyridine-2-carbonyl]amino]benzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-propan-2-yl-1,3-thiazole-4-carbonyl)amino]benzoate?
The IUPAC name of methyl 3-[(2-propan-2-yl-1,3-thiazole-4-carbonyl)amino]benzoate (CID 110694272) is methyl 3-[(2-propan-2-yl-1,3-thiazole-4-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 3-[(2-propan-2-yl-1,3-thiazole-4-carbonyl)amino]benzoate?
The canonical SMILES for methyl 3-[(2-propan-2-yl-1,3-thiazole-4-carbonyl)amino]benzoate is COC(=O)c1cccc(NC(=O)c2csc(C(C)C)n2)c1.
What is the InChIKey of methyl 3-[(2-propan-2-yl-1,3-thiazole-4-carbonyl)amino]benzoate?
The InChIKey is NCCMJBRQNYYNRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-9(2)14-17-12(8-21-14)13(18)16-11-6-4-5-10(7-11)15(19)20-3/h4-9H,1-3H3,(H,16,18).
What are the key properties of methyl 3-[(2-propan-2-yl-1,3-thiazole-4-carbonyl)amino]benzoate?
methyl 3-[(2-propan-2-yl-1,3-thiazole-4-carbonyl)amino]benzoate has a molecular weight of 304.37 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-propan-2-yl-1,3-thiazole-4-carbonyl)amino]benzoate is sourced from PubChem (CID 110694272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).