1,3-benzothiazol-2-ylmethyl 5-[(4-chlorophenyl)sulfamoyl]-2-hydroxybenzoate

C21H15ClN2O5S2 — CID 25040897

IUPAC1,3-benzothiazol-2-ylmethyl 5-[(4-chlorophenyl)sulfamoyl]-2-hydroxybenzoate
SMILESO=C(OCc1nc2ccccc2s1)c1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1O
InChIInChI=1S/C21H15ClN2O5S2/c22-13-5-7-14(8-6-13)24-31(27,28)15-9-10-18(25)16(11-15)21(26)29-12-20-23-17-3-1-2-4-19(17)30-20/h1-11,24-25H,12H2
InChIKeyHPKHUIHTADUWAF-UHFFFAOYSA-N
MW474.95 g/mol
LogP4.81
Rot. Bonds6

About 1,3-benzothiazol-2-ylmethyl 5-[(4-chlorophenyl)sulfamoyl]-2-hydroxybenzoate

1,3-benzothiazol-2-ylmethyl 5-[(4-chlorophenyl)sulfamoyl]-2-hydroxybenzoate (PubChem CID 25040897) has the molecular formula C21H15ClN2O5S2 and a molecular weight of 474.95 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl 5-[(4-chlorophenyl)sulfamoyl]-2-hydroxybenzoate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl 5-[(4-chlorophenyl)sulfamoyl]-2-hydroxybenzoate
PubChem CID25040897
Molecular FormulaC21H15ClN2O5S2
Molecular Weight474.95 g/mol
Exact Mass474.01
IUPAC Name1,3-benzothiazol-2-ylmethyl 5-[(4-chlorophenyl)sulfamoyl]-2-hydroxybenzoate
SMILESO=C(OCc1nc2ccccc2s1)c1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1O
InChIInChI=1S/C21H15ClN2O5S2/c22-13-5-7-14(8-6-13)24-31(27,28)15-9-10-18(25)16(11-15)21(26)29-12-20-23-17-3-1-2-4-19(17)30-20/h1-11,24-25H,12H2
InChIKeyHPKHUIHTADUWAF-UHFFFAOYSA-N
XLogP4.81
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.95
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]benzoate
CID 2455569
1,3-benzothiazol-2-ylmethyl 2,5-dichlorobenzoate
CID 2398017
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-4-chlorobenzenesulfonamide
CID 7938840
1,3-benzothiazol-2-ylmethyl 2-amino-4-chlorobenzoate
CID 2369518
ethyl 5-[(4-chlorophenyl)sulfonylamino]-2-hydroxybenzoate
CID 1228409
(2-phenyl-1,3-thiazol-4-yl)methyl 2-chloro-5-[(4-chlorophenyl)sulfamoyl]benzoate
CID 25048641
1,3-benzothiazol-2-ylmethyl 2-hydroxy-4-methylbenzoate
CID 2611498
(2-anilino-1,3-thiazol-4-yl)methyl 2-chloro-5-[(4-chlorophenyl)sulfamoyl]benzoate
CID 25047830
2-(1,3-benzothiazol-2-ylmethoxy)-N-(4-sulfamoylphenyl)acetamide
CID 9035089
1,3-benzothiazol-2-ylmethyl 3-amino-2-chlorobenzoate
CID 104631676
1,3-benzothiazol-2-ylmethyl (2S)-2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 2366566
1,3-benzothiazol-2-ylmethyl (2R)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2429308

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl 5-[(4-chlorophenyl)sulfamoyl]-2-hydroxybenzoate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl 5-[(4-chlorophenyl)sulfamoyl]-2-hydroxybenzoate (CID 25040897) is 1,3-benzothiazol-2-ylmethyl 5-[(4-chlorophenyl)sulfamoyl]-2-hydroxybenzoate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl 5-[(4-chlorophenyl)sulfamoyl]-2-hydroxybenzoate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl 5-[(4-chlorophenyl)sulfamoyl]-2-hydroxybenzoate is O=C(OCc1nc2ccccc2s1)c1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1O.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl 5-[(4-chlorophenyl)sulfamoyl]-2-hydroxybenzoate?
The InChIKey is HPKHUIHTADUWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN2O5S2/c22-13-5-7-14(8-6-13)24-31(27,28)15-9-10-18(25)16(11-15)21(26)29-12-20-23-17-3-1-2-4-19(17)30-20/h1-11,24-25H,12H2.
What are the key properties of 1,3-benzothiazol-2-ylmethyl 5-[(4-chlorophenyl)sulfamoyl]-2-hydroxybenzoate?
1,3-benzothiazol-2-ylmethyl 5-[(4-chlorophenyl)sulfamoyl]-2-hydroxybenzoate has a molecular weight of 474.95 g/mol, XLogP of 4.81, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl 5-[(4-chlorophenyl)sulfamoyl]-2-hydroxybenzoate is sourced from PubChem (CID 25040897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).