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

C25H29N3O5S2 — CID 3872651

IUPACethyl 2-[[4-(dipropylsulfamoyl)benzoyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
SMILESCCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccccc3)c(C(=O)OCC)s2)cc1
InChIInChI=1S/C25H29N3O5S2/c1-4-16-28(17-5-2)35(31,32)20-14-12-19(13-15-20)23(29)27-25-26-21(18-10-8-7-9-11-18)22(34-25)24(30)33-6-3/h7-15H,4-6,16-17H2,1-3H3,(H,26,27,29)
InChIKeyKIDRDZDHHCKNMJ-UHFFFAOYSA-N
MW515.66 g/mol
LogP5.05
Rot. Bonds11

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

ethyl 2-[[4-(dipropylsulfamoyl)benzoyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate (PubChem CID 3872651) has the molecular formula C25H29N3O5S2 and a molecular weight of 515.66 g/mol. Its IUPAC name is ethyl 2-[[4-(dipropylsulfamoyl)benzoyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4-(dipropylsulfamoyl)benzoyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
PubChem CID3872651
Molecular FormulaC25H29N3O5S2
Molecular Weight515.66 g/mol
Exact Mass515.15
IUPAC Nameethyl 2-[[4-(dipropylsulfamoyl)benzoyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
SMILESCCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccccc3)c(C(=O)OCC)s2)cc1
InChIInChI=1S/C25H29N3O5S2/c1-4-16-28(17-5-2)35(31,32)20-14-12-19(13-15-20)23(29)27-25-26-21(18-10-8-7-9-11-18)22(34-25)24(30)33-6-3/h7-15H,4-6,16-17H2,1-3H3,(H,26,27,29)
InChIKeyKIDRDZDHHCKNMJ-UHFFFAOYSA-N
XLogP5.05
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.66
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(dipropylsulfamoyl)benzoyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[[4-(dipropylsulfamoyl)benzoyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate (CID 3872651) is ethyl 2-[[4-(dipropylsulfamoyl)benzoyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[4-(dipropylsulfamoyl)benzoyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[4-(dipropylsulfamoyl)benzoyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate is CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccccc3)c(C(=O)OCC)s2)cc1.
What is the InChIKey of ethyl 2-[[4-(dipropylsulfamoyl)benzoyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate?
The InChIKey is KIDRDZDHHCKNMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O5S2/c1-4-16-28(17-5-2)35(31,32)20-14-12-19(13-15-20)23(29)27-25-26-21(18-10-8-7-9-11-18)22(34-25)24(30)33-6-3/h7-15H,4-6,16-17H2,1-3H3,(H,26,27,29).
What are the key properties of ethyl 2-[[4-(dipropylsulfamoyl)benzoyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate?
ethyl 2-[[4-(dipropylsulfamoyl)benzoyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate has a molecular weight of 515.66 g/mol, XLogP of 5.05, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(dipropylsulfamoyl)benzoyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 3872651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).