ethyl (2S)-3-(3-bromo-4-fluorophenyl)-2-[[4,5-dichloro-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzoyl]amino]propanoate

C24H18BrCl2FN4O5S2 — CID 91181296

IUPACethyl (2S)-3-(3-bromo-4-fluorophenyl)-2-[[4,5-dichloro-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzoyl]amino]propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(F)c(Br)c1)NC(=O)c1cc(Cl)c(Cl)cc1NS(=O)(=O)c1nccc2sncc12
InChIInChI=1S/C24H18BrCl2FN4O5S2/c1-2-37-24(34)20(8-12-3-4-18(28)15(25)7-12)31-22(33)13-9-16(26)17(27)10-19(13)32-39(35,36)23-14-11-30-38-21(14)5-6-29-23/h3-7,9-11,20,32H,2,8H2,1H3,(H,31,33)/t20-/m0/s1
InChIKeyYBFSPXZZBLBACD-FQEVSTJZSA-N
MW676.37 g/mol
LogP5.60
Rot. Bonds9

About ethyl (2S)-3-(3-bromo-4-fluorophenyl)-2-[[4,5-dichloro-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzoyl]amino]propanoate

ethyl (2S)-3-(3-bromo-4-fluorophenyl)-2-[[4,5-dichloro-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzoyl]amino]propanoate (PubChem CID 91181296) has the molecular formula C24H18BrCl2FN4O5S2 and a molecular weight of 676.37 g/mol. Its IUPAC name is ethyl (2S)-3-(3-bromo-4-fluorophenyl)-2-[[4,5-dichloro-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzoyl]amino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-3-(3-bromo-4-fluorophenyl)-2-[[4,5-dichloro-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzoyl]amino]propanoate
PubChem CID91181296
Molecular FormulaC24H18BrCl2FN4O5S2
Molecular Weight676.37 g/mol
Exact Mass673.93
IUPAC Nameethyl (2S)-3-(3-bromo-4-fluorophenyl)-2-[[4,5-dichloro-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzoyl]amino]propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(F)c(Br)c1)NC(=O)c1cc(Cl)c(Cl)cc1NS(=O)(=O)c1nccc2sncc12
InChIInChI=1S/C24H18BrCl2FN4O5S2/c1-2-37-24(34)20(8-12-3-4-18(28)15(25)7-12)31-22(33)13-9-16(26)17(27)10-19(13)32-39(35,36)23-14-11-30-38-21(14)5-6-29-23/h3-7,9-11,20,32H,2,8H2,1H3,(H,31,33)/t20-/m0/s1
InChIKeyYBFSPXZZBLBACD-FQEVSTJZSA-N
XLogP5.60
TPSA127.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.37
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl (2S)-3-(3-bromo-4-fluorophenyl)-2-[[4,5-dichloro-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzoyl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-(3-bromo-4-fluorophenyl)-2-[[4,5-dichloro-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzoyl]amino]propanoate?
The IUPAC name of ethyl (2S)-3-(3-bromo-4-fluorophenyl)-2-[[4,5-dichloro-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzoyl]amino]propanoate (CID 91181296) is ethyl (2S)-3-(3-bromo-4-fluorophenyl)-2-[[4,5-dichloro-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzoyl]amino]propanoate.
What is the SMILES notation for ethyl (2S)-3-(3-bromo-4-fluorophenyl)-2-[[4,5-dichloro-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzoyl]amino]propanoate?
The canonical SMILES for ethyl (2S)-3-(3-bromo-4-fluorophenyl)-2-[[4,5-dichloro-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzoyl]amino]propanoate is CCOC(=O)[C@H](Cc1ccc(F)c(Br)c1)NC(=O)c1cc(Cl)c(Cl)cc1NS(=O)(=O)c1nccc2sncc12.
What is the InChIKey of ethyl (2S)-3-(3-bromo-4-fluorophenyl)-2-[[4,5-dichloro-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzoyl]amino]propanoate?
The InChIKey is YBFSPXZZBLBACD-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H18BrCl2FN4O5S2/c1-2-37-24(34)20(8-12-3-4-18(28)15(25)7-12)31-22(33)13-9-16(26)17(27)10-19(13)32-39(35,36)23-14-11-30-38-21(14)5-6-29-23/h3-7,9-11,20,32H,2,8H2,1H3,(H,31,33)/t20-/m0/s1.
What are the key properties of ethyl (2S)-3-(3-bromo-4-fluorophenyl)-2-[[4,5-dichloro-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzoyl]amino]propanoate?
ethyl (2S)-3-(3-bromo-4-fluorophenyl)-2-[[4,5-dichloro-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzoyl]amino]propanoate has a molecular weight of 676.37 g/mol, XLogP of 5.60, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-(3-bromo-4-fluorophenyl)-2-[[4,5-dichloro-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzoyl]amino]propanoate is sourced from PubChem (CID 91181296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).