2-hydroxyethyl 3-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]sulfonylbenzoate

C12H14N4O7S3 — CID 74996973

IUPAC2-hydroxyethyl 3-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]sulfonylbenzoate
SMILESCn1nc(S(N)(=O)=O)sc1=NS(=O)(=O)c1cccc(C(=O)OCCO)c1
InChIInChI=1S/C12H14N4O7S3/c1-16-11(24-12(14-16)25(13,19)20)15-26(21,22)9-4-2-3-8(7-9)10(18)23-6-5-17/h2-4,7,17H,5-6H2,1H3,(H2,13,19,20)
InChIKeyOVOBPZNPMLDJLC-UHFFFAOYSA-N
MW422.47 g/mol
LogP-1.43
Rot. Bonds6

About 2-hydroxyethyl 3-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]sulfonylbenzoate

2-hydroxyethyl 3-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]sulfonylbenzoate (PubChem CID 74996973) has the molecular formula C12H14N4O7S3 and a molecular weight of 422.47 g/mol. Its IUPAC name is 2-hydroxyethyl 3-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]sulfonylbenzoate.

Molecular Properties

Compound Name2-hydroxyethyl 3-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]sulfonylbenzoate
PubChem CID74996973
Molecular FormulaC12H14N4O7S3
Molecular Weight422.47 g/mol
Exact Mass422.00
IUPAC Name2-hydroxyethyl 3-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]sulfonylbenzoate
SMILESCn1nc(S(N)(=O)=O)sc1=NS(=O)(=O)c1cccc(C(=O)OCCO)c1
InChIInChI=1S/C12H14N4O7S3/c1-16-11(24-12(14-16)25(13,19)20)15-26(21,22)9-4-2-3-8(7-9)10(18)23-6-5-17/h2-4,7,17H,5-6H2,1H3,(H2,13,19,20)
InChIKeyOVOBPZNPMLDJLC-UHFFFAOYSA-N
XLogP-1.43
TPSA171.01 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 5-1.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

2-methoxyethyl 3-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]sulfonylbenzoate
CID 74996971
(5E)-4-methyl-5-(4-methylphenyl)sulfonylimino-1,3,4-thiadiazole-2-sulfonamide
CID 10807668
2-ethoxyethyl 3-sulfamoylbenzoate
CID 60642833
2-[3-(diethylsulfamoyl)benzoyl]oxyethyl 3-(diethylsulfamoyl)benzoate
CID 4188820
dodecyl 3-sulfamoylbenzoate
CID 57216303
2-propan-2-yloxyethyl 3-sulfamoylbenzoate
CID 60643819
propyl 3-(diethylsulfamoyl)benzoate
CID 78907711
ethyl 2-(benzenesulfonylimino)-3-methyl-1,3-benzothiazole-6-carboxylate
CID 40849304
2-butoxyethyl 3-sulfamoylbenzoate
CID 65382492
2-methoxyethyl 3-chlorosulfonylbenzoate
CID 16770984
2-methyl-N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)propanamide
CID 3532872
(Z)-but-2-enedioic acid;N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)acetamide
CID 175512114

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 3-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]sulfonylbenzoate?
The IUPAC name of 2-hydroxyethyl 3-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]sulfonylbenzoate (CID 74996973) is 2-hydroxyethyl 3-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]sulfonylbenzoate.
What is the SMILES notation for 2-hydroxyethyl 3-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]sulfonylbenzoate?
The canonical SMILES for 2-hydroxyethyl 3-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]sulfonylbenzoate is Cn1nc(S(N)(=O)=O)sc1=NS(=O)(=O)c1cccc(C(=O)OCCO)c1.
What is the InChIKey of 2-hydroxyethyl 3-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]sulfonylbenzoate?
The InChIKey is OVOBPZNPMLDJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O7S3/c1-16-11(24-12(14-16)25(13,19)20)15-26(21,22)9-4-2-3-8(7-9)10(18)23-6-5-17/h2-4,7,17H,5-6H2,1H3,(H2,13,19,20).
What are the key properties of 2-hydroxyethyl 3-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]sulfonylbenzoate?
2-hydroxyethyl 3-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]sulfonylbenzoate has a molecular weight of 422.47 g/mol, XLogP of -1.43, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 3-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]sulfonylbenzoate is sourced from PubChem (CID 74996973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).