ethyl 2-[[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate

C27H33N3O5S2 — CID 4111374

IUPACethyl 2-[[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc2)nc1-c1ccccc1
InChIInChI=1S/C27H33N3O5S2/c1-6-35-26(32)24-23(20-10-8-7-9-11-20)28-27(36-24)29-25(31)21-12-14-22(15-13-21)37(33,34)30(16-18(2)3)17-19(4)5/h7-15,18-19H,6,16-17H2,1-5H3,(H,28,29,31)
InChIKeyYWDUDZCWYRGPGN-UHFFFAOYSA-N
MW543.71 g/mol
LogP5.54
Rot. Bonds11

About ethyl 2-[[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate

ethyl 2-[[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate (PubChem CID 4111374) has the molecular formula C27H33N3O5S2 and a molecular weight of 543.71 g/mol. Its IUPAC name is ethyl 2-[[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
PubChem CID4111374
Molecular FormulaC27H33N3O5S2
Molecular Weight543.71 g/mol
Exact Mass543.19
IUPAC Nameethyl 2-[[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc2)nc1-c1ccccc1
InChIInChI=1S/C27H33N3O5S2/c1-6-35-26(32)24-23(20-10-8-7-9-11-20)28-27(36-24)29-25(31)21-12-14-22(15-13-21)37(33,34)30(16-18(2)3)17-19(4)5/h7-15,18-19H,6,16-17H2,1-5H3,(H,28,29,31)
InChIKeyYWDUDZCWYRGPGN-UHFFFAOYSA-N
XLogP5.54
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.71
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[[4-(tert-butylsulfamoyl)benzoyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 55492693
ethyl 2-[(4-tert-butylbenzoyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 1311883
ethyl 2-[(4-methylsulfanylbenzoyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 7565328
ethyl 2-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 2325473
ethyl 2-[[4-(1,3-dithiolan-2-yl)benzoyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 16566740
ethyl 2-[(2-ethylsulfonylbenzoyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 41028409
ethyl 2-[[4-[butyl(ethyl)sulfamoyl]benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 3263875
N-(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)-4-[bis(prop-2-enyl)sulfamoyl]benzamide
CID 4118461
ethyl 2-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 16566735
ethyl 2-[[4-(difluoromethoxy)-3-ethoxybenzoyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 16566760
N-(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)-4-ethylsulfonylbenzamide
CID 41044546
ethyl 2-(1,3-benzothiazole-6-carbonylamino)-4-phenyl-1,3-thiazole-5-carboxylate
CID 5048536

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate (CID 4111374) is ethyl 2-[[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)c2ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc2)nc1-c1ccccc1.
What is the InChIKey of ethyl 2-[[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate?
The InChIKey is YWDUDZCWYRGPGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O5S2/c1-6-35-26(32)24-23(20-10-8-7-9-11-20)28-27(36-24)29-25(31)21-12-14-22(15-13-21)37(33,34)30(16-18(2)3)17-19(4)5/h7-15,18-19H,6,16-17H2,1-5H3,(H,28,29,31).
What are the key properties of ethyl 2-[[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate?
ethyl 2-[[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate has a molecular weight of 543.71 g/mol, XLogP of 5.54, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 4111374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).