(2S,3R)-3-[[4-[(E)-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]sulfonylphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C18H19N5O7S3 — CID 177404034

IUPAC(2S,3R)-3-[[4-[(E)-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]sulfonylphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCn1nc(S(N)(=O)=O)s/c1=N/S(=O)(=O)c1ccc(NC(=O)[C@@H]2C3C=CC(C3)[C@@H]2C(=O)O)cc1
InChIInChI=1S/C18H19N5O7S3/c1-23-17(31-18(21-23)32(19,27)28)22-33(29,30)12-6-4-11(5-7-12)20-15(24)13-9-2-3-10(8-9)14(13)16(25)26/h2-7,9-10,13-14H,8H2,1H3,(H,20,24)(H,25,26)(H2,19,27,28)/b22-17+/t9?,10?,13-,14+/m1/s1
InChIKeyVSFFSVXPFLWXGR-AUFNSSSRSA-N
MW513.58 g/mol
LogP-0.12
Rot. Bonds6

About (2S,3R)-3-[[4-[(E)-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]sulfonylphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(2S,3R)-3-[[4-[(E)-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]sulfonylphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 177404034) has the molecular formula C18H19N5O7S3 and a molecular weight of 513.58 g/mol. Its IUPAC name is (2S,3R)-3-[[4-[(E)-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]sulfonylphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-3-[[4-[(E)-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]sulfonylphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID177404034
Molecular FormulaC18H19N5O7S3
Molecular Weight513.58 g/mol
Exact Mass513.04
IUPAC Name(2S,3R)-3-[[4-[(E)-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]sulfonylphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCn1nc(S(N)(=O)=O)s/c1=N/S(=O)(=O)c1ccc(NC(=O)[C@@H]2C3C=CC(C3)[C@@H]2C(=O)O)cc1
InChIInChI=1S/C18H19N5O7S3/c1-23-17(31-18(21-23)32(19,27)28)22-33(29,30)12-6-4-11(5-7-12)20-15(24)13-9-2-3-10(8-9)14(13)16(25)26/h2-7,9-10,13-14H,8H2,1H3,(H,20,24)(H,25,26)(H2,19,27,28)/b22-17+/t9?,10?,13-,14+/m1/s1
InChIKeyVSFFSVXPFLWXGR-AUFNSSSRSA-N
XLogP-0.12
TPSA190.88 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.58
LogP ≤ 5-0.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S,3R)-3-[[4-[(E)-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]sulfonylphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[[4-[(E)-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]sulfonylphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (2S,3R)-3-[[4-[(E)-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]sulfonylphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 177404034) is (2S,3R)-3-[[4-[(E)-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]sulfonylphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-3-[[4-[(E)-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]sulfonylphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (2S,3R)-3-[[4-[(E)-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]sulfonylphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is Cn1nc(S(N)(=O)=O)s/c1=N/S(=O)(=O)c1ccc(NC(=O)[C@@H]2C3C=CC(C3)[C@@H]2C(=O)O)cc1.
What is the InChIKey of (2S,3R)-3-[[4-[(E)-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]sulfonylphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is VSFFSVXPFLWXGR-AUFNSSSRSA-N. The full InChI is InChI=1S/C18H19N5O7S3/c1-23-17(31-18(21-23)32(19,27)28)22-33(29,30)12-6-4-11(5-7-12)20-15(24)13-9-2-3-10(8-9)14(13)16(25)26/h2-7,9-10,13-14H,8H2,1H3,(H,20,24)(H,25,26)(H2,19,27,28)/b22-17+/t9?,10?,13-,14+/m1/s1.
What are the key properties of (2S,3R)-3-[[4-[(E)-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]sulfonylphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(2S,3R)-3-[[4-[(E)-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]sulfonylphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 513.58 g/mol, XLogP of -0.12, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[[4-[(E)-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]sulfonylphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 177404034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).