ethyl 2-[[4-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]amino]-1,3-thiazole-4-carboxylate

C21H19N3O5S2 — CID 4549307

IUPACethyl 2-[[4-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)n1
InChIInChI=1S/C21H19N3O5S2/c1-2-29-20(26)17-13-30-21(22-17)23-19(25)15-7-9-16(10-8-15)31(27,28)24-12-11-14-5-3-4-6-18(14)24/h3-10,13H,2,11-12H2,1H3,(H,22,23,25)
InChIKeyTWMUZQSYWONIFO-UHFFFAOYSA-N
MW457.53 g/mol
LogP3.32
Rot. Bonds6

About ethyl 2-[[4-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]amino]-1,3-thiazole-4-carboxylate

ethyl 2-[[4-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 4549307) has the molecular formula C21H19N3O5S2 and a molecular weight of 457.53 g/mol. Its IUPAC name is ethyl 2-[[4-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]amino]-1,3-thiazole-4-carboxylate
PubChem CID4549307
Molecular FormulaC21H19N3O5S2
Molecular Weight457.53 g/mol
Exact Mass457.08
IUPAC Nameethyl 2-[[4-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)n1
InChIInChI=1S/C21H19N3O5S2/c1-2-29-20(26)17-13-30-21(22-17)23-19(25)15-7-9-16(10-8-15)31(27,28)24-12-11-14-5-3-4-6-18(14)24/h3-10,13H,2,11-12H2,1H3,(H,22,23,25)
InChIKeyTWMUZQSYWONIFO-UHFFFAOYSA-N
XLogP3.32
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Ethyl 2-[4-(pyrrolidine-1-sulfonyl)benzamido]-1,3-thiazole-4-carboxylate
CID 1185427
4-(2,3-dihydroindol-1-ylsulfonyl)-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 5175512
ethyl 2-(4-(N,N-dimethylsulfamoyl)benzamido)thiazole-4-carboxylate
CID 2323174
Ethyl 2-[4-(diethylsulfamoyl)benzamido]-1,3-thiazole-4-carboxylate
CID 2335480
4-(2,3-dihydroindol-1-ylsulfonyl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]benzamide
CID 4641538
3-Morpholin-4-ylpropyl 2-[(4-sulfamoylbenzoyl)amino]-1,3-thiazole-4-carboxylate
CID 166703223
2-Morpholin-4-ylethyl 2-[(4-sulfamoylbenzoyl)amino]-1,3-thiazole-4-carboxylate
CID 166703225
4-(indolin-1-ylsulfonyl)-N-(6-methyl-4,5,6,7-tetrahydrobenzo[d]thiazol-2-yl)benzamide
CID 3602995
N-(4-methyl-1,3-thiazol-2-yl)-4-morpholin-4-ylsulfonyl-N-phenylbenzamide
CID 2542465
(2-Anilino-1,3-thiazol-4-yl)methyl 3-morpholin-4-ylsulfonylbenzoate
CID 2642158
ethyl 2-(4-(N,N-diisobutylsulfamoyl)benzamido)thiazole-4-carboxylate
CID 4152185
4-(2,3-dihydro-1H-indole-1-sulfonyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 4175490

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]amino]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[4-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]amino]-1,3-thiazole-4-carboxylate (CID 4549307) is ethyl 2-[[4-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]amino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[4-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]amino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[4-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]amino]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(NC(=O)c2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)n1.
What is the InChIKey of ethyl 2-[[4-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]amino]-1,3-thiazole-4-carboxylate?
The InChIKey is TWMUZQSYWONIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O5S2/c1-2-29-20(26)17-13-30-21(22-17)23-19(25)15-7-9-16(10-8-15)31(27,28)24-12-11-14-5-3-4-6-18(14)24/h3-10,13H,2,11-12H2,1H3,(H,22,23,25).
What are the key properties of ethyl 2-[[4-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]amino]-1,3-thiazole-4-carboxylate?
ethyl 2-[[4-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 457.53 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 4549307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).