2-methylpropyl 2-[[2-[5,7-dimethyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C29H30N2O6S — CID 1413424

IUPAC2-methylpropyl 2-[[2-[5,7-dimethyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCc1ccc(-c2oc3cc(C)cc(C)c3c(=O)c2OCC(=O)Nc2nc(C)c(C(=O)OCC(C)C)s2)cc1
InChIInChI=1S/C29H30N2O6S/c1-15(2)13-36-28(34)27-19(6)30-29(38-27)31-22(32)14-35-26-24(33)23-18(5)11-17(4)12-21(23)37-25(26)20-9-7-16(3)8-10-20/h7-12,15H,13-14H2,1-6H3,(H,30,31,32)
InChIKeyBVGBYUYCEJRAEE-UHFFFAOYSA-N
MW534.63 g/mol
LogP5.98
Rot. Bonds8

About 2-methylpropyl 2-[[2-[5,7-dimethyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

2-methylpropyl 2-[[2-[5,7-dimethyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 1413424) has the molecular formula C29H30N2O6S and a molecular weight of 534.63 g/mol. Its IUPAC name is 2-methylpropyl 2-[[2-[5,7-dimethyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 2-[[2-[5,7-dimethyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID1413424
Molecular FormulaC29H30N2O6S
Molecular Weight534.63 g/mol
Exact Mass534.18
IUPAC Name2-methylpropyl 2-[[2-[5,7-dimethyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCc1ccc(-c2oc3cc(C)cc(C)c3c(=O)c2OCC(=O)Nc2nc(C)c(C(=O)OCC(C)C)s2)cc1
InChIInChI=1S/C29H30N2O6S/c1-15(2)13-36-28(34)27-19(6)30-29(38-27)31-22(32)14-35-26-24(33)23-18(5)11-17(4)12-21(23)37-25(26)20-9-7-16(3)8-10-20/h7-12,15H,13-14H2,1-6H3,(H,30,31,32)
InChIKeyBVGBYUYCEJRAEE-UHFFFAOYSA-N
XLogP5.98
TPSA107.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.63
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 2-[[2-[6-chloro-7-methyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 21001090
2-methylpropyl 2-[[2-(4,6-dimethyl-1-benzofuran-3-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 6624769
N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-[2-(2-chlorophenyl)-5,7-dimethyl-4-oxochromen-3-yl]oxyacetamide
CID 1413369
5,7-dimethyl-2-(4-methylphenyl)-3-(2-oxopropoxy)chromen-4-one
CID 1413433
2-methylpropyl 2-[[2-(4-formylphenoxy)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 23410765
2-methylpropyl 4-methyl-2-[[2-(5-methyl-1-benzofuran-3-yl)acetyl]amino]-1,3-thiazole-5-carboxylate
CID 18861142
N-cyclohexyl-2-[5,7-dimethyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxyacetamide
CID 1413410
2-methylpropyl 4-methyl-2-[3-[5-(4-propan-2-ylphenyl)-1,3-oxazol-2-yl]propanoylamino]-1,3-thiazole-5-carboxylate
CID 108784887
5,7-dimethyl-2-(4-methylphenyl)-3-(2-oxo-2-thiophen-2-ylethoxy)chromen-4-one
CID 1413434
N-(4-methyl-1,3-benzothiazol-2-yl)-2-[2-(4-methylphenyl)-4-oxochromen-3-yl]oxyacetamide
CID 172655125
2-methylpropyl 4-methyl-2-[(3,5,6-trimethyl-1-benzofuran-2-carbonyl)amino]-1,3-thiazole-5-carboxylate
CID 4500170
2-methylpropyl 2-[[2-(5-bromo-1-benzofuran-3-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 18861056

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[[2-[5,7-dimethyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of 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) is 2-methylpropyl 2-[[2-[5,7-dimethyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for 2-methylpropyl 2-[[2-[5,7-dimethyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for 2-methylpropyl 2-[[2-[5,7-dimethyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is Cc1ccc(-c2oc3cc(C)cc(C)c3c(=O)c2OCC(=O)Nc2nc(C)c(C(=O)OCC(C)C)s2)cc1.
What is the InChIKey of 2-methylpropyl 2-[[2-[5,7-dimethyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is BVGBYUYCEJRAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O6S/c1-15(2)13-36-28(34)27-19(6)30-29(38-27)31-22(32)14-35-26-24(33)23-18(5)11-17(4)12-21(23)37-25(26)20-9-7-16(3)8-10-20/h7-12,15H,13-14H2,1-6H3,(H,30,31,32).
What are the key properties of 2-methylpropyl 2-[[2-[5,7-dimethyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
2-methylpropyl 2-[[2-[5,7-dimethyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 534.63 g/mol, XLogP of 5.98, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[[2-[5,7-dimethyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 1413424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).