3-(4-chlorophenyl)-2-[[4-iodo-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzoyl]amino]-3-methylbutanoic acid

C24H20ClIN4O5S2 — CID 75283296

IUPAC3-(4-chlorophenyl)-2-[[4-iodo-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzoyl]amino]-3-methylbutanoic acid
SMILESCC(C)(c1ccc(Cl)cc1)C(NC(=O)c1ccc(I)cc1NS(=O)(=O)c1nccc2sncc12)C(=O)O
InChIInChI=1S/C24H20ClIN4O5S2/c1-24(2,13-3-5-14(25)6-4-13)20(23(32)33)29-21(31)16-8-7-15(26)11-18(16)30-37(34,35)22-17-12-28-36-19(17)9-10-27-22/h3-12,20,30H,1-2H3,(H,29,31)(H,32,33)
InChIKeyMUNXLVWASIYKKK-UHFFFAOYSA-N
MW670.94 g/mol
LogP4.91
Rot. Bonds8

About 3-(4-chlorophenyl)-2-[[4-iodo-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzoyl]amino]-3-methylbutanoic acid

3-(4-chlorophenyl)-2-[[4-iodo-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzoyl]amino]-3-methylbutanoic acid (PubChem CID 75283296) has the molecular formula C24H20ClIN4O5S2 and a molecular weight of 670.94 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-[[4-iodo-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-[[4-iodo-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzoyl]amino]-3-methylbutanoic acid
PubChem CID75283296
Molecular FormulaC24H20ClIN4O5S2
Molecular Weight670.94 g/mol
Exact Mass669.96
IUPAC Name3-(4-chlorophenyl)-2-[[4-iodo-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzoyl]amino]-3-methylbutanoic acid
SMILESCC(C)(c1ccc(Cl)cc1)C(NC(=O)c1ccc(I)cc1NS(=O)(=O)c1nccc2sncc12)C(=O)O
InChIInChI=1S/C24H20ClIN4O5S2/c1-24(2,13-3-5-14(25)6-4-13)20(23(32)33)29-21(31)16-8-7-15(26)11-18(16)30-37(34,35)22-17-12-28-36-19(17)9-10-27-22/h3-12,20,30H,1-2H3,(H,29,31)(H,32,33)
InChIKeyMUNXLVWASIYKKK-UHFFFAOYSA-N
XLogP4.91
TPSA138.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500670.94
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-iodo-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzoic acid
CID 91330754
3-(3-bromo-4-fluorophenyl)-2-[[4-iodo-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzoyl]amino]propanoic acid
CID 75283320
N-[(2,6-dichlorophenyl)methyl]-4-iodo-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzamide
CID 91544023
N-[1-(4-bromophenyl)ethyl]-4-chloro-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzamide
CID 91059829
4-bromo-N-[(4-chlorophenyl)methyl]-N-methyl-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzamide
CID 90932713
3-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)naphthalene-2-carboxylic acid
CID 91001172
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
N-[4,5-dibromo-2-(piperidine-1-carbonyl)phenyl]-[1,2]thiazolo[4,5-c]pyridine-4-sulfonamide
CID 91023694
3-(4-chlorophenyl)-2-[[4-iodo-2-(quinoxalin-5-ylsulfonylamino)benzoyl]amino]propanoic acid
CID 58999898
N-[1-(2,4-dichlorophenyl)ethyl]-4-iodo-2-(quinoxalin-5-ylsulfonylamino)benzamide
CID 67199570
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(1S,2R)-1-(4-chlorophenyl)-1-hydroxypropan-2-yl]-4-iodobenzamide
CID 11549073
2-[(2,4-dichlorobenzoyl)amino]-3-methyl-3-sulfanylbutanoic acid
CID 16773416

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-[[4-iodo-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzoyl]amino]-3-methylbutanoic acid?
The IUPAC name of 3-(4-chlorophenyl)-2-[[4-iodo-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzoyl]amino]-3-methylbutanoic acid (CID 75283296) is 3-(4-chlorophenyl)-2-[[4-iodo-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-2-[[4-iodo-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 3-(4-chlorophenyl)-2-[[4-iodo-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzoyl]amino]-3-methylbutanoic acid is CC(C)(c1ccc(Cl)cc1)C(NC(=O)c1ccc(I)cc1NS(=O)(=O)c1nccc2sncc12)C(=O)O.
What is the InChIKey of 3-(4-chlorophenyl)-2-[[4-iodo-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzoyl]amino]-3-methylbutanoic acid?
The InChIKey is MUNXLVWASIYKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClIN4O5S2/c1-24(2,13-3-5-14(25)6-4-13)20(23(32)33)29-21(31)16-8-7-15(26)11-18(16)30-37(34,35)22-17-12-28-36-19(17)9-10-27-22/h3-12,20,30H,1-2H3,(H,29,31)(H,32,33).
What are the key properties of 3-(4-chlorophenyl)-2-[[4-iodo-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzoyl]amino]-3-methylbutanoic acid?
3-(4-chlorophenyl)-2-[[4-iodo-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzoyl]amino]-3-methylbutanoic acid has a molecular weight of 670.94 g/mol, XLogP of 4.91, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-[[4-iodo-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 75283296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).