(2S)-3-(4-chloro-3-iodophenyl)-2-[[4-iodo-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzoyl]amino]propanoic acid

C22H17ClI2N4O5S2 — CID 68773451

IUPAC(2S)-3-(4-chloro-3-iodophenyl)-2-[[4-iodo-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzoyl]amino]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(Cl)c(I)c1)C(=O)O)c1ccc(I)cc1NS(=O)(=O)C1=CC=CN2SNC=C12
InChIInChI=1S/C22H17ClI2N4O5S2/c23-15-6-3-12(8-16(15)25)9-18(22(31)32)27-21(30)14-5-4-13(24)10-17(14)28-36(33,34)20-2-1-7-29-19(20)11-26-35-29/h1-8,10-11,18,26,28H,9H2,(H,27,30)(H,31,32)/t18-/m0/s1
InChIKeyKTGRKGFYLXIOMS-SFHVURJKSA-N
MW770.80 g/mol
LogP4.44
Rot. Bonds8

About (2S)-3-(4-chloro-3-iodophenyl)-2-[[4-iodo-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzoyl]amino]propanoic acid

(2S)-3-(4-chloro-3-iodophenyl)-2-[[4-iodo-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzoyl]amino]propanoic acid (PubChem CID 68773451) has the molecular formula C22H17ClI2N4O5S2 and a molecular weight of 770.80 g/mol. Its IUPAC name is (2S)-3-(4-chloro-3-iodophenyl)-2-[[4-iodo-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-chloro-3-iodophenyl)-2-[[4-iodo-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzoyl]amino]propanoic acid
PubChem CID68773451
Molecular FormulaC22H17ClI2N4O5S2
Molecular Weight770.80 g/mol
Exact Mass769.84
IUPAC Name(2S)-3-(4-chloro-3-iodophenyl)-2-[[4-iodo-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzoyl]amino]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(Cl)c(I)c1)C(=O)O)c1ccc(I)cc1NS(=O)(=O)C1=CC=CN2SNC=C12
InChIInChI=1S/C22H17ClI2N4O5S2/c23-15-6-3-12(8-16(15)25)9-18(22(31)32)27-21(30)14-5-4-13(24)10-17(14)28-36(33,34)20-2-1-7-29-19(20)11-26-35-29/h1-8,10-11,18,26,28H,9H2,(H,27,30)(H,31,32)/t18-/m0/s1
InChIKeyKTGRKGFYLXIOMS-SFHVURJKSA-N
XLogP4.44
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500770.80
LogP ≤ 54.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-(2,4-dichloro-5-fluorophenyl)-2-[[4-iodo-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzoyl]amino]propanoic acid
CID 68770711
4-chloro-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide
CID 68774605
4-methyl-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)-N-[(2,4,6-trichlorophenyl)methyl]benzamide
CID 68830473
N-[(2-bromophenyl)methyl]-4-chloro-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide
CID 68834101
(2S)-2-[[2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-iodobenzoyl]amino]-3-(3-bromo-4-chlorophenyl)propanoic acid
CID 11693350
3-(4-chlorophenyl)-2-[[4-iodo-2-(quinoxalin-5-ylsulfonylamino)benzoyl]amino]propanoic acid
CID 58999898
2-chloro-N-[2-(3,4-dichlorophenyl)propyl]-6-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide
CID 68773830
(2R)-2-[[4-chloro-2-[(2,6-difluorophenyl)sulfonylamino]benzoyl]amino]-3-(3,4-dichlorophenyl)propanoic acid
CID 58999922
4-fluoro-N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide
CID 68830042
4-chloro-N-methyl-N-(2-pyridin-2-ylethyl)-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide
CID 68770338
3-(3-bromo-4-fluorophenyl)-2-[[4-iodo-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzoyl]amino]propanoic acid
CID 75283320
5-chloro-N-[(2,4-difluorophenyl)methyl]-N-methyl-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzamide
CID 68837551

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-chloro-3-iodophenyl)-2-[[4-iodo-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-(4-chloro-3-iodophenyl)-2-[[4-iodo-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzoyl]amino]propanoic acid (CID 68773451) is (2S)-3-(4-chloro-3-iodophenyl)-2-[[4-iodo-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(4-chloro-3-iodophenyl)-2-[[4-iodo-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(4-chloro-3-iodophenyl)-2-[[4-iodo-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzoyl]amino]propanoic acid is O=C(N[C@@H](Cc1ccc(Cl)c(I)c1)C(=O)O)c1ccc(I)cc1NS(=O)(=O)C1=CC=CN2SNC=C12.
What is the InChIKey of (2S)-3-(4-chloro-3-iodophenyl)-2-[[4-iodo-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzoyl]amino]propanoic acid?
The InChIKey is KTGRKGFYLXIOMS-SFHVURJKSA-N. The full InChI is InChI=1S/C22H17ClI2N4O5S2/c23-15-6-3-12(8-16(15)25)9-18(22(31)32)27-21(30)14-5-4-13(24)10-17(14)28-36(33,34)20-2-1-7-29-19(20)11-26-35-29/h1-8,10-11,18,26,28H,9H2,(H,27,30)(H,31,32)/t18-/m0/s1.
What are the key properties of (2S)-3-(4-chloro-3-iodophenyl)-2-[[4-iodo-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzoyl]amino]propanoic acid?
(2S)-3-(4-chloro-3-iodophenyl)-2-[[4-iodo-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzoyl]amino]propanoic acid has a molecular weight of 770.80 g/mol, XLogP of 4.44, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-chloro-3-iodophenyl)-2-[[4-iodo-2-(2H-[1,2,5]thiadiazolo[2,3-a]pyridin-4-ylsulfonylamino)benzoyl]amino]propanoic acid is sourced from PubChem (CID 68773451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).