methyl 5-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfamoyl]-2-chlorobenzoate

C17H14ClN3O4S3 — CID 100724890

IUPACmethyl 5-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfamoyl]-2-chlorobenzoate
SMILESCOC(=O)c1cc(S(=O)(=O)Nc2nnc(SCc3ccccc3)s2)ccc1Cl
InChIInChI=1S/C17H14ClN3O4S3/c1-25-15(22)13-9-12(7-8-14(13)18)28(23,24)21-16-19-20-17(27-16)26-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,19,21)
InChIKeyQWPQDHXKSBBXCX-UHFFFAOYSA-N
MW455.97 g/mol
LogP4.07
Rot. Bonds7

About methyl 5-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfamoyl]-2-chlorobenzoate

methyl 5-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfamoyl]-2-chlorobenzoate (PubChem CID 100724890) has the molecular formula C17H14ClN3O4S3 and a molecular weight of 455.97 g/mol. Its IUPAC name is methyl 5-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfamoyl]-2-chlorobenzoate.

Molecular Properties

Compound Namemethyl 5-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfamoyl]-2-chlorobenzoate
PubChem CID100724890
Molecular FormulaC17H14ClN3O4S3
Molecular Weight455.97 g/mol
Exact Mass454.98
IUPAC Namemethyl 5-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfamoyl]-2-chlorobenzoate
SMILESCOC(=O)c1cc(S(=O)(=O)Nc2nnc(SCc3ccccc3)s2)ccc1Cl
InChIInChI=1S/C17H14ClN3O4S3/c1-25-15(22)13-9-12(7-8-14(13)18)28(23,24)21-16-19-20-17(27-16)26-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,19,21)
InChIKeyQWPQDHXKSBBXCX-UHFFFAOYSA-N
XLogP4.07
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.97
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

5-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfamoyl]-2-methoxy-N-methylbenzamide
CID 100551610
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2,5-dichlorobenzenesulfonamide
CID 100557354
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100734285
methyl 2-chloro-5-(phenylsulfamoyl)benzoate
CID 99702882
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3-[(2-chlorophenyl)methyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100757186
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-chloro-5-[methyl(methylsulfonyl)amino]benzamide
CID 100711277
methyl 3-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]benzoate
CID 55755780
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3,4-dichlorophenoxy)acetamide
CID 37027667
5-(benzenesulfonamido)-2-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 100677926
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-chloro-4-[methyl(methylsulfonyl)amino]benzamide
CID 100646698
2-[[5-[(3-methylphenyl)sulfonylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 61283396
3-(azepan-1-ylsulfonyl)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-chlorobenzamide
CID 100752530

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfamoyl]-2-chlorobenzoate?
The IUPAC name of methyl 5-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfamoyl]-2-chlorobenzoate (CID 100724890) is methyl 5-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfamoyl]-2-chlorobenzoate.
What is the SMILES notation for methyl 5-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfamoyl]-2-chlorobenzoate?
The canonical SMILES for methyl 5-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfamoyl]-2-chlorobenzoate is COC(=O)c1cc(S(=O)(=O)Nc2nnc(SCc3ccccc3)s2)ccc1Cl.
What is the InChIKey of methyl 5-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfamoyl]-2-chlorobenzoate?
The InChIKey is QWPQDHXKSBBXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O4S3/c1-25-15(22)13-9-12(7-8-14(13)18)28(23,24)21-16-19-20-17(27-16)26-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,19,21).
What are the key properties of methyl 5-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfamoyl]-2-chlorobenzoate?
methyl 5-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfamoyl]-2-chlorobenzoate has a molecular weight of 455.97 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfamoyl]-2-chlorobenzoate is sourced from PubChem (CID 100724890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).