N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-N-methylsulfonylbenzenesulfonamide

C15H15N3O4S3 — CID 131707347

IUPACN-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-N-methylsulfonylbenzenesulfonamide
SMILESCn1c(=NN(S(C)(=O)=O)S(=O)(=O)c2ccccc2)sc2ccccc21
InChIInChI=1S/C15H15N3O4S3/c1-17-13-10-6-7-11-14(13)23-15(17)16-18(24(2,19)20)25(21,22)12-8-4-3-5-9-12/h3-11H,1-2H3
InChIKeySKYGHJNOPVVHJP-UHFFFAOYSA-N
MW397.50 g/mol
LogP1.71
Rot. Bonds4

About N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-N-methylsulfonylbenzenesulfonamide

N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-N-methylsulfonylbenzenesulfonamide (PubChem CID 131707347) has the molecular formula C15H15N3O4S3 and a molecular weight of 397.50 g/mol. Its IUPAC name is N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-N-methylsulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-N-methylsulfonylbenzenesulfonamide
PubChem CID131707347
Molecular FormulaC15H15N3O4S3
Molecular Weight397.50 g/mol
Exact Mass397.02
IUPAC NameN-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-N-methylsulfonylbenzenesulfonamide
SMILESCn1c(=NN(S(C)(=O)=O)S(=O)(=O)c2ccccc2)sc2ccccc21
InChIInChI=1S/C15H15N3O4S3/c1-17-13-10-6-7-11-14(13)23-15(17)16-18(24(2,19)20)25(21,22)12-8-4-3-5-9-12/h3-11H,1-2H3
InChIKeySKYGHJNOPVVHJP-UHFFFAOYSA-N
XLogP1.71
TPSA88.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-N-methylsulfonylbenzenesulfonamide?
The IUPAC name of N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-N-methylsulfonylbenzenesulfonamide (CID 131707347) is N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-N-methylsulfonylbenzenesulfonamide.
What is the SMILES notation for N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-N-methylsulfonylbenzenesulfonamide?
The canonical SMILES for N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-N-methylsulfonylbenzenesulfonamide is Cn1c(=NN(S(C)(=O)=O)S(=O)(=O)c2ccccc2)sc2ccccc21.
What is the InChIKey of N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-N-methylsulfonylbenzenesulfonamide?
The InChIKey is SKYGHJNOPVVHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O4S3/c1-17-13-10-6-7-11-14(13)23-15(17)16-18(24(2,19)20)25(21,22)12-8-4-3-5-9-12/h3-11H,1-2H3.
What are the key properties of N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-N-methylsulfonylbenzenesulfonamide?
N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-N-methylsulfonylbenzenesulfonamide has a molecular weight of 397.50 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]-N-methylsulfonylbenzenesulfonamide is sourced from PubChem (CID 131707347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).