ethyl 4-[[2-methoxy-5-[4-methyl-2-[[2-(oxan-4-yl)acetyl]amino]-1,3-thiazol-5-yl]phenyl]sulfinylamino]benzoate

C27H31N3O6S2 — CID 145359430

IUPACethyl 4-[[2-methoxy-5-[4-methyl-2-[[2-(oxan-4-yl)acetyl]amino]-1,3-thiazol-5-yl]phenyl]sulfinylamino]benzoate
SMILESCCOC(=O)c1ccc(NS(=O)c2cc(-c3sc(NC(=O)CC4CCOCC4)nc3C)ccc2OC)cc1
InChIInChI=1S/C27H31N3O6S2/c1-4-36-26(32)19-5-8-21(9-6-19)30-38(33)23-16-20(7-10-22(23)34-3)25-17(2)28-27(37-25)29-24(31)15-18-11-13-35-14-12-18/h5-10,16,18,30H,4,11-15H2,1-3H3,(H,28,29,31)
InChIKeyFGAOEOZEWDIBHG-UHFFFAOYSA-N
MW557.69 g/mol
LogP5.19
Rot. Bonds10

About ethyl 4-[[2-methoxy-5-[4-methyl-2-[[2-(oxan-4-yl)acetyl]amino]-1,3-thiazol-5-yl]phenyl]sulfinylamino]benzoate

ethyl 4-[[2-methoxy-5-[4-methyl-2-[[2-(oxan-4-yl)acetyl]amino]-1,3-thiazol-5-yl]phenyl]sulfinylamino]benzoate (PubChem CID 145359430) has the molecular formula C27H31N3O6S2 and a molecular weight of 557.69 g/mol. Its IUPAC name is ethyl 4-[[2-methoxy-5-[4-methyl-2-[[2-(oxan-4-yl)acetyl]amino]-1,3-thiazol-5-yl]phenyl]sulfinylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-methoxy-5-[4-methyl-2-[[2-(oxan-4-yl)acetyl]amino]-1,3-thiazol-5-yl]phenyl]sulfinylamino]benzoate
PubChem CID145359430
Molecular FormulaC27H31N3O6S2
Molecular Weight557.69 g/mol
Exact Mass557.17
IUPAC Nameethyl 4-[[2-methoxy-5-[4-methyl-2-[[2-(oxan-4-yl)acetyl]amino]-1,3-thiazol-5-yl]phenyl]sulfinylamino]benzoate
SMILESCCOC(=O)c1ccc(NS(=O)c2cc(-c3sc(NC(=O)CC4CCOCC4)nc3C)ccc2OC)cc1
InChIInChI=1S/C27H31N3O6S2/c1-4-36-26(32)19-5-8-21(9-6-19)30-38(33)23-16-20(7-10-22(23)34-3)25-17(2)28-27(37-25)29-24(31)15-18-11-13-35-14-12-18/h5-10,16,18,30H,4,11-15H2,1-3H3,(H,28,29,31)
InChIKeyFGAOEOZEWDIBHG-UHFFFAOYSA-N
XLogP5.19
TPSA115.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.69
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[[2-methoxy-5-[4-methyl-2-[[2-(oxan-4-yl)acetyl]amino]-1,3-thiazol-5-yl]phenyl]sulfinylamino]benzoate with MolForge

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Related Compounds

5-[2-(2-cyclohexylpropylamino)-4-methyl-1,3-thiazol-5-yl]-N-(4-hydroxyphenyl)-2-methoxybenzenesulfinamide
CID 154644816
5-[2-(cyclohexylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxy-N-(4-methoxyphenyl)benzenesulfinamide
CID 145359464
2-cyclopentyl-N-[5-[3-(3-hydroxy-5-methylphenyl)sulfinamoyl-4-methylphenyl]-4-methyl-1,3-thiazol-2-yl]acetamide
CID 154644803
N-(2,6-difluorophenyl)-2-methoxy-5-[4-methyl-2-[1-(oxan-4-yl)ethylamino]-1,3-thiazol-5-yl]benzenesulfinamide
CID 145359530
N-(3-chloro-4-methylphenyl)-2-methoxy-5-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]benzenesulfinamide
CID 154644805
2-methoxy-5-[4-methyl-2-[2-(oxan-4-yl)propan-2-ylamino]-1,3-thiazol-5-yl]-N-(2-methylphenyl)benzenesulfinamide
CID 154644812
2-[4-[[2-methyl-5-[4-methyl-2-[[2-(oxan-4-yl)acetyl]amino]-1,3-thiazol-5-yl]-3-pyridinyl]sulfonylamino]phenyl]-2-oxoacetic acid
CID 135139806
N-[4-methoxy-7-(oxan-4-yl)-1,3-benzothiazol-2-yl]-2-(oxan-4-yl)acetamide
CID 11257802
N-(6-chloro-5-methyl-3-pyridinyl)-5-[2-(cyclohexylmethylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxybenzenesulfinamide
CID 145359554
2-cyclopentyl-N-[5-[3-[(3-hydroxy-5-methylphenyl)sulfamoyl]-4-methoxyphenyl]-4-methyl-1,3-thiazol-2-yl]acetamide
CID 121452726
2-cyclopentyl-N-[5-[3-[(4,6-dimethyl-3-pyridinyl)sulfamoyl]-4-methoxyphenyl]-4-methyl-1,3-thiazol-2-yl]acetamide
CID 89493981
4-[[2-methoxy-5-[4-methyl-2-(oxan-4-ylmethylsulfanylamino)-1,3-thiazol-5-yl]phenyl]sulfanylamino]phenol
CID 145359570

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-methoxy-5-[4-methyl-2-[[2-(oxan-4-yl)acetyl]amino]-1,3-thiazol-5-yl]phenyl]sulfinylamino]benzoate?
The IUPAC name of ethyl 4-[[2-methoxy-5-[4-methyl-2-[[2-(oxan-4-yl)acetyl]amino]-1,3-thiazol-5-yl]phenyl]sulfinylamino]benzoate (CID 145359430) is ethyl 4-[[2-methoxy-5-[4-methyl-2-[[2-(oxan-4-yl)acetyl]amino]-1,3-thiazol-5-yl]phenyl]sulfinylamino]benzoate.
What is the SMILES notation for ethyl 4-[[2-methoxy-5-[4-methyl-2-[[2-(oxan-4-yl)acetyl]amino]-1,3-thiazol-5-yl]phenyl]sulfinylamino]benzoate?
The canonical SMILES for ethyl 4-[[2-methoxy-5-[4-methyl-2-[[2-(oxan-4-yl)acetyl]amino]-1,3-thiazol-5-yl]phenyl]sulfinylamino]benzoate is CCOC(=O)c1ccc(NS(=O)c2cc(-c3sc(NC(=O)CC4CCOCC4)nc3C)ccc2OC)cc1.
What is the InChIKey of ethyl 4-[[2-methoxy-5-[4-methyl-2-[[2-(oxan-4-yl)acetyl]amino]-1,3-thiazol-5-yl]phenyl]sulfinylamino]benzoate?
The InChIKey is FGAOEOZEWDIBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O6S2/c1-4-36-26(32)19-5-8-21(9-6-19)30-38(33)23-16-20(7-10-22(23)34-3)25-17(2)28-27(37-25)29-24(31)15-18-11-13-35-14-12-18/h5-10,16,18,30H,4,11-15H2,1-3H3,(H,28,29,31).
What are the key properties of ethyl 4-[[2-methoxy-5-[4-methyl-2-[[2-(oxan-4-yl)acetyl]amino]-1,3-thiazol-5-yl]phenyl]sulfinylamino]benzoate?
ethyl 4-[[2-methoxy-5-[4-methyl-2-[[2-(oxan-4-yl)acetyl]amino]-1,3-thiazol-5-yl]phenyl]sulfinylamino]benzoate has a molecular weight of 557.69 g/mol, XLogP of 5.19, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-methoxy-5-[4-methyl-2-[[2-(oxan-4-yl)acetyl]amino]-1,3-thiazol-5-yl]phenyl]sulfinylamino]benzoate is sourced from PubChem (CID 145359430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).