ethyl 2-[[4-[4-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]benzoyl]amino]-1,3-thiazole-4-carboxylate

C26H22N4O7S2 — CID 5218735

IUPACethyl 2-[[4-[4-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]benzoyl]amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NC(=O)c2ccc(Oc3ccc(C(=O)Nc4nc(C(=O)OCC)cs4)cc3)cc2)n1
InChIInChI=1S/C26H22N4O7S2/c1-3-35-23(33)19-13-38-25(27-19)29-21(31)15-5-9-17(10-6-15)37-18-11-7-16(8-12-18)22(32)30-26-28-20(14-39-26)24(34)36-4-2/h5-14H,3-4H2,1-2H3,(H,27,29,31)(H,28,30,32)
InChIKeyVNLWKCOWGIZJFC-UHFFFAOYSA-N
MW566.62 g/mol
LogP5.25
Rot. Bonds10

About ethyl 2-[[4-[4-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]benzoyl]amino]-1,3-thiazole-4-carboxylate

ethyl 2-[[4-[4-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]benzoyl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 5218735) has the molecular formula C26H22N4O7S2 and a molecular weight of 566.62 g/mol. Its IUPAC name is ethyl 2-[[4-[4-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]benzoyl]amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4-[4-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]benzoyl]amino]-1,3-thiazole-4-carboxylate
PubChem CID5218735
Molecular FormulaC26H22N4O7S2
Molecular Weight566.62 g/mol
Exact Mass566.09
IUPAC Nameethyl 2-[[4-[4-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]benzoyl]amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NC(=O)c2ccc(Oc3ccc(C(=O)Nc4nc(C(=O)OCC)cs4)cc3)cc2)n1
InChIInChI=1S/C26H22N4O7S2/c1-3-35-23(33)19-13-38-25(27-19)29-21(31)15-5-9-17(10-6-15)37-18-11-7-16(8-12-18)22(32)30-26-28-20(14-39-26)24(34)36-4-2/h5-14H,3-4H2,1-2H3,(H,27,29,31)(H,28,30,32)
InChIKeyVNLWKCOWGIZJFC-UHFFFAOYSA-N
XLogP5.25
TPSA145.81 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500566.62
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze ethyl 2-[[4-[4-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]benzoyl]amino]-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

ethyl 2-[(4-cyanobenzoyl)amino]-1,3-thiazole-4-carboxylate
CID 748001
ethyl 2-[[4-(methylsulfonylmethyl)benzoyl]amino]-1,3-thiazole-4-carboxylate
CID 51146352
ethyl 2-[(2-amino-1,3-thiazole-4-carbonyl)amino]-1,3-thiazole-4-carboxylate
CID 59799123
ethyl 2-[[4-(dibutylsulfamoyl)benzoyl]amino]-1,3-thiazole-4-carboxylate
CID 3646213
ethyl 2-[(3-methoxy-4-methylbenzoyl)amino]-1,3-thiazole-4-carboxylate
CID 51229930
ethyl 2-[(2-phenoxypyridine-3-carbonyl)amino]-1,3-thiazole-4-carboxylate
CID 55354839
ethyl 2-[2-[(4-phenoxybenzoyl)amino]-1,3-thiazol-4-yl]acetate
CID 2466553
ethyl 2-[(2-bromo-5-methoxybenzoyl)amino]-1,3-thiazole-4-carboxylate
CID 51146296
ethyl 2-[[3-(2-methoxy-2-oxoethoxy)benzoyl]amino]-1,3-thiazole-4-carboxylate
CID 55883031
ethyl 2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-1,3-thiazole-4-carboxylate
CID 55333508
ethyl 2-[(4-methoxycarbonylphenyl)carbamoylamino]-1,3-thiazole-4-carboxylate
CID 23613697
N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-4-[4-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]carbamoyl]phenoxy]benzamide
CID 5212539

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[4-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]benzoyl]amino]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[4-[4-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]benzoyl]amino]-1,3-thiazole-4-carboxylate (CID 5218735) is ethyl 2-[[4-[4-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]benzoyl]amino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[4-[4-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]benzoyl]amino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[4-[4-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]benzoyl]amino]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(NC(=O)c2ccc(Oc3ccc(C(=O)Nc4nc(C(=O)OCC)cs4)cc3)cc2)n1.
What is the InChIKey of ethyl 2-[[4-[4-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]benzoyl]amino]-1,3-thiazole-4-carboxylate?
The InChIKey is VNLWKCOWGIZJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O7S2/c1-3-35-23(33)19-13-38-25(27-19)29-21(31)15-5-9-17(10-6-15)37-18-11-7-16(8-12-18)22(32)30-26-28-20(14-39-26)24(34)36-4-2/h5-14H,3-4H2,1-2H3,(H,27,29,31)(H,28,30,32).
What are the key properties of ethyl 2-[[4-[4-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]benzoyl]amino]-1,3-thiazole-4-carboxylate?
ethyl 2-[[4-[4-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]benzoyl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 566.62 g/mol, XLogP of 5.25, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[4-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]benzoyl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 5218735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).