methyl 2-[[2-[6-chloro-7-methyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C25H21ClN2O6S — CID 21001090

IUPACmethyl 2-[[2-[6-chloro-7-methyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(=O)COc2c(-c3ccc(C)cc3)oc3cc(C)c(Cl)cc3c2=O)nc1C
InChIInChI=1S/C25H21ClN2O6S/c1-12-5-7-15(8-6-12)21-22(20(30)16-10-17(26)13(2)9-18(16)34-21)33-11-19(29)28-25-27-14(3)23(35-25)24(31)32-4/h5-10H,11H2,1-4H3,(H,27,28,29)
InChIKeyVNDISLGKUSHNCR-UHFFFAOYSA-N
MW512.97 g/mol
LogP5.30
Rot. Bonds6

About methyl 2-[[2-[6-chloro-7-methyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

methyl 2-[[2-[6-chloro-7-methyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 21001090) has the molecular formula C25H21ClN2O6S and a molecular weight of 512.97 g/mol. Its IUPAC name is methyl 2-[[2-[6-chloro-7-methyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[6-chloro-7-methyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID21001090
Molecular FormulaC25H21ClN2O6S
Molecular Weight512.97 g/mol
Exact Mass512.08
IUPAC Namemethyl 2-[[2-[6-chloro-7-methyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(=O)COc2c(-c3ccc(C)cc3)oc3cc(C)c(Cl)cc3c2=O)nc1C
InChIInChI=1S/C25H21ClN2O6S/c1-12-5-7-15(8-6-12)21-22(20(30)16-10-17(26)13(2)9-18(16)34-21)33-11-19(29)28-25-27-14(3)23(35-25)24(31)32-4/h5-10H,11H2,1-4H3,(H,27,28,29)
InChIKeyVNDISLGKUSHNCR-UHFFFAOYSA-N
XLogP5.30
TPSA107.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.97
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[2-[6-chloro-7-methyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-[6-chloro-2-(4-methoxyphenyl)-7-methyl-4-oxochromen-3-yl]oxy-N-(4-methoxyphenyl)acetamide
CID 21001390
2-[6-chloro-7-methyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxy-N-(3-chloro-2-methylphenyl)acetamide
CID 21001051
2-[6-chloro-2-(4-chlorophenyl)-7-methyl-4-oxochromen-3-yl]oxy-N-(2,5-dimethylphenyl)acetamide
CID 21001210
ethyl 4-[[2-[6-chloro-7-methyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxyacetyl]amino]benzoate
CID 21001065
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
N-(3,5-dichlorophenyl)-2-[6,7-dimethyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxyacetamide
CID 20999510
ethyl 4-[[2-[6-chloro-2-(4-chlorophenyl)-7-methyl-4-oxochromen-3-yl]oxyacetyl]amino]benzoate
CID 21001206
2-(6-chloro-7-methyl-4-oxo-2-phenylchromen-3-yl)oxy-N-(2,4-dimethoxyphenyl)acetamide
CID 21000993
2-(6-chloro-7-methyl-4-oxo-2-phenylchromen-3-yl)oxy-N-(4-fluorophenyl)acetamide
CID 21000983
N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-[2-(2-chlorophenyl)-5,7-dimethyl-4-oxochromen-3-yl]oxyacetamide
CID 1413369
N-(4-methyl-1,3-benzothiazol-2-yl)-2-[2-(4-methylphenyl)-4-oxochromen-3-yl]oxyacetamide
CID 172655125
N-(3-acetylphenyl)-2-(6-chloro-7-methyl-4-oxo-2-phenylchromen-3-yl)oxyacetamide
CID 21000991

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[6-chloro-7-methyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of 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) is methyl 2-[[2-[6-chloro-7-methyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[[2-[6-chloro-7-methyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[[2-[6-chloro-7-methyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NC(=O)COc2c(-c3ccc(C)cc3)oc3cc(C)c(Cl)cc3c2=O)nc1C.
What is the InChIKey of methyl 2-[[2-[6-chloro-7-methyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is VNDISLGKUSHNCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O6S/c1-12-5-7-15(8-6-12)21-22(20(30)16-10-17(26)13(2)9-18(16)34-21)33-11-19(29)28-25-27-14(3)23(35-25)24(31)32-4/h5-10H,11H2,1-4H3,(H,27,28,29).
What are the key properties of methyl 2-[[2-[6-chloro-7-methyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
methyl 2-[[2-[6-chloro-7-methyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 512.97 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[6-chloro-7-methyl-2-(4-methylphenyl)-4-oxochromen-3-yl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 21001090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).