methyl 2-[[5-[[4-(benzenesulfonamido)-3-methylbenzoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

C19H18N4O5S3 — CID 100531277

IUPACmethyl 2-[[5-[[4-(benzenesulfonamido)-3-methylbenzoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(C)c2)s1
InChIInChI=1S/C19H18N4O5S3/c1-12-10-13(8-9-15(12)23-31(26,27)14-6-4-3-5-7-14)17(25)20-18-21-22-19(30-18)29-11-16(24)28-2/h3-10,23H,11H2,1-2H3,(H,20,21,25)
InChIKeyOOSHMNVYMBYDFU-UHFFFAOYSA-N
MW478.58 g/mol
LogP3.16
Rot. Bonds8

About methyl 2-[[5-[[4-(benzenesulfonamido)-3-methylbenzoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

methyl 2-[[5-[[4-(benzenesulfonamido)-3-methylbenzoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (PubChem CID 100531277) has the molecular formula C19H18N4O5S3 and a molecular weight of 478.58 g/mol. Its IUPAC name is methyl 2-[[5-[[4-(benzenesulfonamido)-3-methylbenzoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-[[4-(benzenesulfonamido)-3-methylbenzoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
PubChem CID100531277
Molecular FormulaC19H18N4O5S3
Molecular Weight478.58 g/mol
Exact Mass478.04
IUPAC Namemethyl 2-[[5-[[4-(benzenesulfonamido)-3-methylbenzoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(C)c2)s1
InChIInChI=1S/C19H18N4O5S3/c1-12-10-13(8-9-15(12)23-31(26,27)14-6-4-3-5-7-14)17(25)20-18-21-22-19(30-18)29-11-16(24)28-2/h3-10,23H,11H2,1-2H3,(H,20,21,25)
InChIKeyOOSHMNVYMBYDFU-UHFFFAOYSA-N
XLogP3.16
TPSA127.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.58
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Analyze methyl 2-[[5-[[4-(benzenesulfonamido)-3-methylbenzoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate with MolForge

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Related Compounds

methyl 2-[[5-[(4-iodobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 100733928
4-methyl-3-[(4-methylphenyl)sulfonylamino]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 100719432
N-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4-dimethylbenzamide
CID 40833654
methyl 2-[[5-[(3-chloro-4-methoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 100572536
4-(benzenesulfonamido)-N-(2-ethylsulfanylphenyl)-3-methylbenzamide
CID 46763590
ethyl 2-[[5-[(4-phenylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 4604072
3-[(2,4-dimethylphenyl)sulfamoyl]-4-methyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 100500869
methyl 2-[[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 41017055
4-chloro-3-[(2,4-dimethylphenyl)sulfamoyl]-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 100701826
N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide
CID 3400271
ethyl 2-[[5-[(3-methyl-4-nitrobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 26176156
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3,4-dimethylbenzamide
CID 2885797

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[[4-(benzenesulfonamido)-3-methylbenzoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[5-[[4-(benzenesulfonamido)-3-methylbenzoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (CID 100531277) is methyl 2-[[5-[[4-(benzenesulfonamido)-3-methylbenzoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[5-[[4-(benzenesulfonamido)-3-methylbenzoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[5-[[4-(benzenesulfonamido)-3-methylbenzoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is COC(=O)CSc1nnc(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(C)c2)s1.
What is the InChIKey of methyl 2-[[5-[[4-(benzenesulfonamido)-3-methylbenzoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The InChIKey is OOSHMNVYMBYDFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O5S3/c1-12-10-13(8-9-15(12)23-31(26,27)14-6-4-3-5-7-14)17(25)20-18-21-22-19(30-18)29-11-16(24)28-2/h3-10,23H,11H2,1-2H3,(H,20,21,25).
What are the key properties of methyl 2-[[5-[[4-(benzenesulfonamido)-3-methylbenzoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
methyl 2-[[5-[[4-(benzenesulfonamido)-3-methylbenzoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate has a molecular weight of 478.58 g/mol, XLogP of 3.16, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-[[4-(benzenesulfonamido)-3-methylbenzoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 100531277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).