methyl 5-[(4-chloro-2-iodophenyl)sulfamoyl]-1,3-thiazole-4-carboxylate

C11H8ClIN2O4S2 — CID 107624866

IUPACmethyl 5-[(4-chloro-2-iodophenyl)sulfamoyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1ncsc1S(=O)(=O)Nc1ccc(Cl)cc1I
InChIInChI=1S/C11H8ClIN2O4S2/c1-19-10(16)9-11(20-5-14-9)21(17,18)15-8-3-2-6(12)4-7(8)13/h2-5,15H,1H3
InChIKeyCAWSXFPIPXOGBD-UHFFFAOYSA-N
MW458.69 g/mol
LogP2.99
Rot. Bonds4

About methyl 5-[(4-chloro-2-iodophenyl)sulfamoyl]-1,3-thiazole-4-carboxylate

methyl 5-[(4-chloro-2-iodophenyl)sulfamoyl]-1,3-thiazole-4-carboxylate (PubChem CID 107624866) has the molecular formula C11H8ClIN2O4S2 and a molecular weight of 458.69 g/mol. Its IUPAC name is methyl 5-[(4-chloro-2-iodophenyl)sulfamoyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(4-chloro-2-iodophenyl)sulfamoyl]-1,3-thiazole-4-carboxylate
PubChem CID107624866
Molecular FormulaC11H8ClIN2O4S2
Molecular Weight458.69 g/mol
Exact Mass457.87
IUPAC Namemethyl 5-[(4-chloro-2-iodophenyl)sulfamoyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1ncsc1S(=O)(=O)Nc1ccc(Cl)cc1I
InChIInChI=1S/C11H8ClIN2O4S2/c1-19-10(16)9-11(20-5-14-9)21(17,18)15-8-3-2-6(12)4-7(8)13/h2-5,15H,1H3
InChIKeyCAWSXFPIPXOGBD-UHFFFAOYSA-N
XLogP2.99
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.69
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-chlorosulfonyl-1,3-thiazole-4-carboxylate
CID 15077125
N-(4-chloro-2-iodophenyl)-4-methoxybenzenesulfonamide
CID 103764001
3-bromo-N-(4-chloro-2-iodophenyl)thiophene-2-sulfonamide
CID 107629908
4-acetyl-N-(4-chloro-2-iodophenyl)benzenesulfonamide
CID 103763982
methyl 5-[(6-bromo-5-methyl-3-pyridinyl)sulfamoyl]-1,3-thiazole-4-carboxylate
CID 104952560
N-(4-chloro-2-iodophenyl)-2-methyl-1H-imidazole-5-sulfonamide
CID 113257304
N-(4-chloro-2-iodophenyl)-2-(methylamino)pyrimidine-5-sulfonamide
CID 107630680
methyl 5-(1,3-thiazol-5-ylmethylsulfamoyl)-1,3-thiazole-4-carboxylate
CID 113451668
N-(4-chloro-2-iodophenyl)-2-deuterio-1,3-benzothiazole-6-sulfonamide
CID 146309108
N-(4-chloro-2-iodophenyl)-1-methylimidazole-4-sulfonamide
CID 103763973
5-[(2-chloro-4-cyanophenyl)sulfamoyl]-1,3-thiazole-4-carboxylic acid
CID 107807132
4-amino-N-(4-chloro-2-iodophenyl)-3-methylbenzenesulfonamide
CID 107624554

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4-chloro-2-iodophenyl)sulfamoyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 5-[(4-chloro-2-iodophenyl)sulfamoyl]-1,3-thiazole-4-carboxylate (CID 107624866) is methyl 5-[(4-chloro-2-iodophenyl)sulfamoyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 5-[(4-chloro-2-iodophenyl)sulfamoyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 5-[(4-chloro-2-iodophenyl)sulfamoyl]-1,3-thiazole-4-carboxylate is COC(=O)c1ncsc1S(=O)(=O)Nc1ccc(Cl)cc1I.
What is the InChIKey of methyl 5-[(4-chloro-2-iodophenyl)sulfamoyl]-1,3-thiazole-4-carboxylate?
The InChIKey is CAWSXFPIPXOGBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClIN2O4S2/c1-19-10(16)9-11(20-5-14-9)21(17,18)15-8-3-2-6(12)4-7(8)13/h2-5,15H,1H3.
What are the key properties of methyl 5-[(4-chloro-2-iodophenyl)sulfamoyl]-1,3-thiazole-4-carboxylate?
methyl 5-[(4-chloro-2-iodophenyl)sulfamoyl]-1,3-thiazole-4-carboxylate has a molecular weight of 458.69 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4-chloro-2-iodophenyl)sulfamoyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 107624866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).