2-methylpropyl 4-methyl-2-[(3,5,6-trimethyl-1-benzofuran-2-carbonyl)amino]-1,3-thiazole-5-carboxylate

C21H24N2O4S — CID 4500170

IUPAC2-methylpropyl 4-methyl-2-[(3,5,6-trimethyl-1-benzofuran-2-carbonyl)amino]-1,3-thiazole-5-carboxylate
SMILESCc1cc2oc(C(=O)Nc3nc(C)c(C(=O)OCC(C)C)s3)c(C)c2cc1C
InChIInChI=1S/C21H24N2O4S/c1-10(2)9-26-20(25)18-14(6)22-21(28-18)23-19(24)17-13(5)15-7-11(3)12(4)8-16(15)27-17/h7-8,10H,9H2,1-6H3,(H,22,23,24)
InChIKeyOTACHFKNARHNSD-UHFFFAOYSA-N
MW400.50 g/mol
LogP5.19
Rot. Bonds5

About 2-methylpropyl 4-methyl-2-[(3,5,6-trimethyl-1-benzofuran-2-carbonyl)amino]-1,3-thiazole-5-carboxylate

2-methylpropyl 4-methyl-2-[(3,5,6-trimethyl-1-benzofuran-2-carbonyl)amino]-1,3-thiazole-5-carboxylate (PubChem CID 4500170) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is 2-methylpropyl 4-methyl-2-[(3,5,6-trimethyl-1-benzofuran-2-carbonyl)amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-methyl-2-[(3,5,6-trimethyl-1-benzofuran-2-carbonyl)amino]-1,3-thiazole-5-carboxylate
PubChem CID4500170
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Name2-methylpropyl 4-methyl-2-[(3,5,6-trimethyl-1-benzofuran-2-carbonyl)amino]-1,3-thiazole-5-carboxylate
SMILESCc1cc2oc(C(=O)Nc3nc(C)c(C(=O)OCC(C)C)s3)c(C)c2cc1C
InChIInChI=1S/C21H24N2O4S/c1-10(2)9-26-20(25)18-14(6)22-21(28-18)23-19(24)17-13(5)15-7-11(3)12(4)8-16(15)27-17/h7-8,10H,9H2,1-6H3,(H,22,23,24)
InChIKeyOTACHFKNARHNSD-UHFFFAOYSA-N
XLogP5.19
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.50
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-methylpropyl 4-methyl-2-[(3,5,6-trimethyl-1-benzofuran-2-carbonyl)amino]-1,3-thiazole-5-carboxylate with MolForge

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Related Compounds

methyl 2-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 78809104
2-methylpropyl 4-methyl-2-(pyridine-4-carbonylamino)-1,3-thiazole-5-carboxylate
CID 110444825
2-methylpropyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 4501714
ethyl 4,5-dimethyl-2-[(3,5,6-trimethyl-1-benzofuran-2-carbonyl)amino]thiophene-3-carboxylate
CID 1304537
2-methylpropyl 4-methyl-2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazole-5-carboxylate
CID 110443163
2-methylpropyl 4-methyl-2-[[2-(5-methyl-1-benzofuran-3-yl)acetyl]amino]-1,3-thiazole-5-carboxylate
CID 18861142
2-methylpropyl 2-[[2-(4,6-dimethyl-1-benzofuran-3-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 6624769
2-methylpropyl 2-[[2-(5-bromo-1-benzofuran-3-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 18861056
2-methylpropyl 4-methyl-2-(pent-4-ynoylamino)-1,3-thiazole-5-carboxylate
CID 82363233
2-methylpropyl 2-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 22693051
2-methylpropyl 2-[[2-[5,7-dimethyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 1413424
2-methylpropyl 4-methyl-2-[3-(4-methyl-2-oxoquinolin-1-yl)propanoylamino]-1,3-thiazole-5-carboxylate
CID 39764131

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-methyl-2-[(3,5,6-trimethyl-1-benzofuran-2-carbonyl)amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of 2-methylpropyl 4-methyl-2-[(3,5,6-trimethyl-1-benzofuran-2-carbonyl)amino]-1,3-thiazole-5-carboxylate (CID 4500170) is 2-methylpropyl 4-methyl-2-[(3,5,6-trimethyl-1-benzofuran-2-carbonyl)amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for 2-methylpropyl 4-methyl-2-[(3,5,6-trimethyl-1-benzofuran-2-carbonyl)amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for 2-methylpropyl 4-methyl-2-[(3,5,6-trimethyl-1-benzofuran-2-carbonyl)amino]-1,3-thiazole-5-carboxylate is Cc1cc2oc(C(=O)Nc3nc(C)c(C(=O)OCC(C)C)s3)c(C)c2cc1C.
What is the InChIKey of 2-methylpropyl 4-methyl-2-[(3,5,6-trimethyl-1-benzofuran-2-carbonyl)amino]-1,3-thiazole-5-carboxylate?
The InChIKey is OTACHFKNARHNSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-10(2)9-26-20(25)18-14(6)22-21(28-18)23-19(24)17-13(5)15-7-11(3)12(4)8-16(15)27-17/h7-8,10H,9H2,1-6H3,(H,22,23,24).
What are the key properties of 2-methylpropyl 4-methyl-2-[(3,5,6-trimethyl-1-benzofuran-2-carbonyl)amino]-1,3-thiazole-5-carboxylate?
2-methylpropyl 4-methyl-2-[(3,5,6-trimethyl-1-benzofuran-2-carbonyl)amino]-1,3-thiazole-5-carboxylate has a molecular weight of 400.50 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-methyl-2-[(3,5,6-trimethyl-1-benzofuran-2-carbonyl)amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 4500170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).