ethyl 2-[2-[[2-[3-[(2-fluorophenyl)methylsulfonyl]indol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate

C24H22FN3O5S2 — CID 30559954

IUPACethyl 2-[2-[[2-[3-[(2-fluorophenyl)methylsulfonyl]indol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)Cn2cc(S(=O)(=O)Cc3ccccc3F)c3ccccc32)n1
InChIInChI=1S/C24H22FN3O5S2/c1-2-33-23(30)11-17-14-34-24(26-17)27-22(29)13-28-12-21(18-8-4-6-10-20(18)28)35(31,32)15-16-7-3-5-9-19(16)25/h3-10,12,14H,2,11,13,15H2,1H3,(H,26,27,29)
InChIKeyHQCVXYIBFPQPRW-UHFFFAOYSA-N
MW515.59 g/mol
LogP3.96
Rot. Bonds9

About ethyl 2-[2-[[2-[3-[(2-fluorophenyl)methylsulfonyl]indol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[[2-[3-[(2-fluorophenyl)methylsulfonyl]indol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 30559954) has the molecular formula C24H22FN3O5S2 and a molecular weight of 515.59 g/mol. Its IUPAC name is ethyl 2-[2-[[2-[3-[(2-fluorophenyl)methylsulfonyl]indol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[2-[3-[(2-fluorophenyl)methylsulfonyl]indol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID30559954
Molecular FormulaC24H22FN3O5S2
Molecular Weight515.59 g/mol
Exact Mass515.10
IUPAC Nameethyl 2-[2-[[2-[3-[(2-fluorophenyl)methylsulfonyl]indol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)Cn2cc(S(=O)(=O)Cc3ccccc3F)c3ccccc32)n1
InChIInChI=1S/C24H22FN3O5S2/c1-2-33-23(30)11-17-14-34-24(26-17)27-22(29)13-28-12-21(18-8-4-6-10-20(18)28)35(31,32)15-16-7-3-5-9-19(16)25/h3-10,12,14H,2,11,13,15H2,1H3,(H,26,27,29)
InChIKeyHQCVXYIBFPQPRW-UHFFFAOYSA-N
XLogP3.96
TPSA107.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.59
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[2-[[2-[3-[(2-fluorophenyl)methylsulfonyl]indol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate with MolForge

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Related Compounds

ethyl 2-[2-[[2-[3-(benzenesulfonyl)indol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 16935480
ethyl 2-[2-[[2-(2-fluorophenyl)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 51185483
[2-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 8661263
2-[3-[(2-fluorophenyl)methylsulfonyl]indol-1-yl]-N-(3-methylphenyl)acetamide
CID 20911176
N-(2,4-difluorophenyl)-2-[3-[(2-fluorophenyl)methylsulfonyl]indol-1-yl]acetamide
CID 20911185
N-(4-chloro-2-fluorophenyl)-2-[3-[(2-fluorophenyl)methylsulfonyl]indol-1-yl]acetamide
CID 30292105
2-[3-[(2-fluorophenyl)methylsulfonyl]indol-1-yl]-N,N-di(propan-2-yl)acetamide
CID 16834544
ethyl 2-[2-(3-aminopropanoylamino)-1,3-thiazol-4-yl]acetate
CID 110460282
ethyl 2-[2-[[2-(2-formylpyrrol-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 39149039
2-[3-[(2-fluorophenyl)methylsulfonyl]indol-1-yl]-1-piperidin-1-ylethanone
CID 20902782
ethyl 2-[2-[[2-(2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 84571978
methyl 1-[2-[3-[(2-fluorophenyl)methylsulfonyl]indol-1-yl]acetyl]piperidine-4-carboxylate
CID 30559699

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[2-[3-[(2-fluorophenyl)methylsulfonyl]indol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[[2-[3-[(2-fluorophenyl)methylsulfonyl]indol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate (CID 30559954) is ethyl 2-[2-[[2-[3-[(2-fluorophenyl)methylsulfonyl]indol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[[2-[3-[(2-fluorophenyl)methylsulfonyl]indol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[[2-[3-[(2-fluorophenyl)methylsulfonyl]indol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)Cn2cc(S(=O)(=O)Cc3ccccc3F)c3ccccc32)n1.
What is the InChIKey of ethyl 2-[2-[[2-[3-[(2-fluorophenyl)methylsulfonyl]indol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is HQCVXYIBFPQPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O5S2/c1-2-33-23(30)11-17-14-34-24(26-17)27-22(29)13-28-12-21(18-8-4-6-10-20(18)28)35(31,32)15-16-7-3-5-9-19(16)25/h3-10,12,14H,2,11,13,15H2,1H3,(H,26,27,29).
What are the key properties of ethyl 2-[2-[[2-[3-[(2-fluorophenyl)methylsulfonyl]indol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[[2-[3-[(2-fluorophenyl)methylsulfonyl]indol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 515.59 g/mol, XLogP of 3.96, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[2-[3-[(2-fluorophenyl)methylsulfonyl]indol-1-yl]acetyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 30559954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).