methyl 2-[4-[[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]imino]-2-(4-methoxyphenyl)chromen-6-yl]oxyacetate

C31H28N2O5S — CID 5236515

IUPACmethyl 2-[4-[[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]imino]-2-(4-methoxyphenyl)chromen-6-yl]oxyacetate
SMILESCOC(=O)COc1ccc2oc(-c3ccc(OC)cc3)cc(=Nc3nc(-c4ccc(C)c(C)c4)c(C)s3)c2c1
InChIInChI=1S/C31H28N2O5S/c1-18-6-7-22(14-19(18)2)30-20(3)39-31(33-30)32-26-16-28(21-8-10-23(35-4)11-9-21)38-27-13-12-24(15-25(26)27)37-17-29(34)36-5/h6-16H,17H2,1-5H3
InChIKeyRXDRCKGLUIXGLM-UHFFFAOYSA-N
MW540.64 g/mol
LogP6.94
Rot. Bonds7

About methyl 2-[4-[[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]imino]-2-(4-methoxyphenyl)chromen-6-yl]oxyacetate

methyl 2-[4-[[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]imino]-2-(4-methoxyphenyl)chromen-6-yl]oxyacetate (PubChem CID 5236515) has the molecular formula C31H28N2O5S and a molecular weight of 540.64 g/mol. Its IUPAC name is methyl 2-[4-[[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]imino]-2-(4-methoxyphenyl)chromen-6-yl]oxyacetate.

Molecular Properties

Compound Namemethyl 2-[4-[[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]imino]-2-(4-methoxyphenyl)chromen-6-yl]oxyacetate
PubChem CID5236515
Molecular FormulaC31H28N2O5S
Molecular Weight540.64 g/mol
Exact Mass540.17
IUPAC Namemethyl 2-[4-[[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]imino]-2-(4-methoxyphenyl)chromen-6-yl]oxyacetate
SMILESCOC(=O)COc1ccc2oc(-c3ccc(OC)cc3)cc(=Nc3nc(-c4ccc(C)c(C)c4)c(C)s3)c2c1
InChIInChI=1S/C31H28N2O5S/c1-18-6-7-22(14-19(18)2)30-20(3)39-31(33-30)32-26-16-28(21-8-10-23(35-4)11-9-21)38-27-13-12-24(15-25(26)27)37-17-29(34)36-5/h6-16H,17H2,1-5H3
InChIKeyRXDRCKGLUIXGLM-UHFFFAOYSA-N
XLogP6.94
TPSA83.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.64
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-[4-[[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]imino]-2-(4-methoxyphenyl)chromen-6-yl]oxyacetate with MolForge

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Related Compounds

2-(4-methoxyphenyl)-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)chromen-4-imine
CID 2008026
(4E)-4-(1,3-benzothiazol-2-ylimino)-2-(4-methoxyphenyl)chromen-6-ol
CID 20998308
2-(3,4-dimethoxyphenyl)-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)chromen-4-imine
CID 3487159
(4E)-2-(4-methoxyphenyl)-4-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)imino]chromen-6-ol
CID 20998312
1-[2-[(E)-[2-(4-methoxyphenyl)-5,7-dimethylchromen-4-ylidene]amino]-4-methyl-1,3-thiazol-5-yl]ethanone
CID 20998844
methyl 2-[3-(4-methoxyphenyl)-4-methyl-2-oxochromen-7-yl]oxyacetate
CID 7198355
methyl 2-[6-(6-methoxy-1,3-benzoxazol-2-yl)naphthalen-2-yl]oxyacetate
CID 151661661
N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetamide
CID 19204661
methyl 2-[[3-(N-hydroxy-C-methylcarbonimidoyl)-2-methyl-1-benzofuran-5-yl]oxy]acetate
CID 91990815
N-[(Z)-[2-(4-methoxyphenyl)-6,7-dimethylchromen-4-ylidene]amino]aniline
CID 7730775
propan-2-yl 5-(2-methoxy-2-oxoethoxy)-2-methyl-1-benzofuran-3-carboxylate
CID 854534
N-[4-(6-methoxy-4-oxochromen-2-yl)phenyl]-2-(4-methylphenoxy)acetamide
CID 108730754

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]imino]-2-(4-methoxyphenyl)chromen-6-yl]oxyacetate?
The IUPAC name of methyl 2-[4-[[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]imino]-2-(4-methoxyphenyl)chromen-6-yl]oxyacetate (CID 5236515) is methyl 2-[4-[[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]imino]-2-(4-methoxyphenyl)chromen-6-yl]oxyacetate.
What is the SMILES notation for methyl 2-[4-[[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]imino]-2-(4-methoxyphenyl)chromen-6-yl]oxyacetate?
The canonical SMILES for methyl 2-[4-[[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]imino]-2-(4-methoxyphenyl)chromen-6-yl]oxyacetate is COC(=O)COc1ccc2oc(-c3ccc(OC)cc3)cc(=Nc3nc(-c4ccc(C)c(C)c4)c(C)s3)c2c1.
What is the InChIKey of methyl 2-[4-[[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]imino]-2-(4-methoxyphenyl)chromen-6-yl]oxyacetate?
The InChIKey is RXDRCKGLUIXGLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O5S/c1-18-6-7-22(14-19(18)2)30-20(3)39-31(33-30)32-26-16-28(21-8-10-23(35-4)11-9-21)38-27-13-12-24(15-25(26)27)37-17-29(34)36-5/h6-16H,17H2,1-5H3.
What are the key properties of methyl 2-[4-[[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]imino]-2-(4-methoxyphenyl)chromen-6-yl]oxyacetate?
methyl 2-[4-[[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]imino]-2-(4-methoxyphenyl)chromen-6-yl]oxyacetate has a molecular weight of 540.64 g/mol, XLogP of 6.94, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[4-(3,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-yl]imino]-2-(4-methoxyphenyl)chromen-6-yl]oxyacetate is sourced from PubChem (CID 5236515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).