5-[[4-(1,3-benzothiazol-2-yl)phenyl]sulfamoyl]-2-ethylbenzoic acid

C22H18N2O4S2 — CID 58937065

IUPAC5-[[4-(1,3-benzothiazol-2-yl)phenyl]sulfamoyl]-2-ethylbenzoic acid
SMILESCCc1ccc(S(=O)(=O)Nc2ccc(-c3nc4ccccc4s3)cc2)cc1C(=O)O
InChIInChI=1S/C22H18N2O4S2/c1-2-14-9-12-17(13-18(14)22(25)26)30(27,28)24-16-10-7-15(8-11-16)21-23-19-5-3-4-6-20(19)29-21/h3-13,24H,2H2,1H3,(H,25,26)
InChIKeyDZZHVWDXXRRNAN-UHFFFAOYSA-N
MW438.53 g/mol
LogP5.02
Rot. Bonds6

About 5-[[4-(1,3-benzothiazol-2-yl)phenyl]sulfamoyl]-2-ethylbenzoic acid

5-[[4-(1,3-benzothiazol-2-yl)phenyl]sulfamoyl]-2-ethylbenzoic acid (PubChem CID 58937065) has the molecular formula C22H18N2O4S2 and a molecular weight of 438.53 g/mol. Its IUPAC name is 5-[[4-(1,3-benzothiazol-2-yl)phenyl]sulfamoyl]-2-ethylbenzoic acid.

Molecular Properties

Compound Name5-[[4-(1,3-benzothiazol-2-yl)phenyl]sulfamoyl]-2-ethylbenzoic acid
PubChem CID58937065
Molecular FormulaC22H18N2O4S2
Molecular Weight438.53 g/mol
Exact Mass438.07
IUPAC Name5-[[4-(1,3-benzothiazol-2-yl)phenyl]sulfamoyl]-2-ethylbenzoic acid
SMILESCCc1ccc(S(=O)(=O)Nc2ccc(-c3nc4ccccc4s3)cc2)cc1C(=O)O
InChIInChI=1S/C22H18N2O4S2/c1-2-14-9-12-17(13-18(14)22(25)26)30(27,28)24-16-10-7-15(8-11-16)21-23-19-5-3-4-6-20(19)29-21/h3-13,24H,2H2,1H3,(H,25,26)
InChIKeyDZZHVWDXXRRNAN-UHFFFAOYSA-N
XLogP5.02
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.53
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-[[4-(1,3-benzothiazol-2-yl)phenyl]sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
CID 46381103
2,3-dimethyl-5-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]sulfamoyl]benzoic acid
CID 58937151
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-[(4-methylphenyl)sulfonylamino]benzamide
CID 25040510
4,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole;2-ethyl-5-(methylsulfamoyl)benzoic acid
CID 143163093
N-[3-(1,3-benzothiazol-2-yl)phenyl]-5-(ethylsulfamoyl)-2-methylbenzamide
CID 35613501
5-(1,3-benzothiazol-2-yl)-2-sulfamoylbenzoic acid
CID 70538450
1-acetyl-N-[3-(1,3-benzothiazol-2-yl)phenyl]-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 55434379
N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-chlorobenzenesulfonamide
CID 1255601
3-(benzenesulfonamido)-N-[4-(1,3-benzothiazol-2-yl)phenyl]propanamide
CID 112764595
4-acetyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide
CID 46392649
2-ethyl-5-[[4-[(3-hydroxyphenyl)methylsulfanyl]phenyl]sulfamoyl]benzoic acid
CID 71171327
N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-4-propylbenzenesulfonamide
CID 46392507

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(1,3-benzothiazol-2-yl)phenyl]sulfamoyl]-2-ethylbenzoic acid?
The IUPAC name of 5-[[4-(1,3-benzothiazol-2-yl)phenyl]sulfamoyl]-2-ethylbenzoic acid (CID 58937065) is 5-[[4-(1,3-benzothiazol-2-yl)phenyl]sulfamoyl]-2-ethylbenzoic acid.
What is the SMILES notation for 5-[[4-(1,3-benzothiazol-2-yl)phenyl]sulfamoyl]-2-ethylbenzoic acid?
The canonical SMILES for 5-[[4-(1,3-benzothiazol-2-yl)phenyl]sulfamoyl]-2-ethylbenzoic acid is CCc1ccc(S(=O)(=O)Nc2ccc(-c3nc4ccccc4s3)cc2)cc1C(=O)O.
What is the InChIKey of 5-[[4-(1,3-benzothiazol-2-yl)phenyl]sulfamoyl]-2-ethylbenzoic acid?
The InChIKey is DZZHVWDXXRRNAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O4S2/c1-2-14-9-12-17(13-18(14)22(25)26)30(27,28)24-16-10-7-15(8-11-16)21-23-19-5-3-4-6-20(19)29-21/h3-13,24H,2H2,1H3,(H,25,26).
What are the key properties of 5-[[4-(1,3-benzothiazol-2-yl)phenyl]sulfamoyl]-2-ethylbenzoic acid?
5-[[4-(1,3-benzothiazol-2-yl)phenyl]sulfamoyl]-2-ethylbenzoic acid has a molecular weight of 438.53 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(1,3-benzothiazol-2-yl)phenyl]sulfamoyl]-2-ethylbenzoic acid is sourced from PubChem (CID 58937065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).