N-methyl-4-[(7-oxo-6,8-dihydropyrrolo[2,3-g][1,3]benzothiazol-8-yl)methylideneamino]-N-pyridin-2-ylbenzenesulfonamide

C22H17N5O3S2 — CID 91895644

IUPACN-methyl-4-[(7-oxo-6,8-dihydropyrrolo[2,3-g][1,3]benzothiazol-8-yl)methylideneamino]-N-pyridin-2-ylbenzenesulfonamide
SMILESCN(c1ccccn1)S(=O)(=O)c1ccc(/N=C/C2C(=O)Nc3ccc4ncsc4c32)cc1
InChIInChI=1S/C22H17N5O3S2/c1-27(19-4-2-3-11-23-19)32(29,30)15-7-5-14(6-8-15)24-12-16-20-17(26-22(16)28)9-10-18-21(20)31-13-25-18/h2-13,16H,1H3,(H,26,28)/b24-12+
InChIKeyCIJZJIQMWHNSGZ-WYMPLXKRSA-N
MW463.54 g/mol
LogP3.95
Rot. Bonds5

About N-methyl-4-[(7-oxo-6,8-dihydropyrrolo[2,3-g][1,3]benzothiazol-8-yl)methylideneamino]-N-pyridin-2-ylbenzenesulfonamide

N-methyl-4-[(7-oxo-6,8-dihydropyrrolo[2,3-g][1,3]benzothiazol-8-yl)methylideneamino]-N-pyridin-2-ylbenzenesulfonamide (PubChem CID 91895644) has the molecular formula C22H17N5O3S2 and a molecular weight of 463.54 g/mol. Its IUPAC name is N-methyl-4-[(7-oxo-6,8-dihydropyrrolo[2,3-g][1,3]benzothiazol-8-yl)methylideneamino]-N-pyridin-2-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-methyl-4-[(7-oxo-6,8-dihydropyrrolo[2,3-g][1,3]benzothiazol-8-yl)methylideneamino]-N-pyridin-2-ylbenzenesulfonamide
PubChem CID91895644
Molecular FormulaC22H17N5O3S2
Molecular Weight463.54 g/mol
Exact Mass463.08
IUPAC NameN-methyl-4-[(7-oxo-6,8-dihydropyrrolo[2,3-g][1,3]benzothiazol-8-yl)methylideneamino]-N-pyridin-2-ylbenzenesulfonamide
SMILESCN(c1ccccn1)S(=O)(=O)c1ccc(/N=C/C2C(=O)Nc3ccc4ncsc4c32)cc1
InChIInChI=1S/C22H17N5O3S2/c1-27(19-4-2-3-11-23-19)32(29,30)15-7-5-14(6-8-15)24-12-16-20-17(26-22(16)28)9-10-18-21(20)31-13-25-18/h2-13,16H,1H3,(H,26,28)/b24-12+
InChIKeyCIJZJIQMWHNSGZ-WYMPLXKRSA-N
XLogP3.95
TPSA104.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[(7-oxo-6,8-dihydropyrrolo[2,3-g][1,3]benzothiazol-8-yl)methylideneamino]-N-pyridin-2-ylbenzenesulfonamide?
The IUPAC name of N-methyl-4-[(7-oxo-6,8-dihydropyrrolo[2,3-g][1,3]benzothiazol-8-yl)methylideneamino]-N-pyridin-2-ylbenzenesulfonamide (CID 91895644) is N-methyl-4-[(7-oxo-6,8-dihydropyrrolo[2,3-g][1,3]benzothiazol-8-yl)methylideneamino]-N-pyridin-2-ylbenzenesulfonamide.
What is the SMILES notation for N-methyl-4-[(7-oxo-6,8-dihydropyrrolo[2,3-g][1,3]benzothiazol-8-yl)methylideneamino]-N-pyridin-2-ylbenzenesulfonamide?
The canonical SMILES for N-methyl-4-[(7-oxo-6,8-dihydropyrrolo[2,3-g][1,3]benzothiazol-8-yl)methylideneamino]-N-pyridin-2-ylbenzenesulfonamide is CN(c1ccccn1)S(=O)(=O)c1ccc(/N=C/C2C(=O)Nc3ccc4ncsc4c32)cc1.
What is the InChIKey of N-methyl-4-[(7-oxo-6,8-dihydropyrrolo[2,3-g][1,3]benzothiazol-8-yl)methylideneamino]-N-pyridin-2-ylbenzenesulfonamide?
The InChIKey is CIJZJIQMWHNSGZ-WYMPLXKRSA-N. The full InChI is InChI=1S/C22H17N5O3S2/c1-27(19-4-2-3-11-23-19)32(29,30)15-7-5-14(6-8-15)24-12-16-20-17(26-22(16)28)9-10-18-21(20)31-13-25-18/h2-13,16H,1H3,(H,26,28)/b24-12+.
What are the key properties of N-methyl-4-[(7-oxo-6,8-dihydropyrrolo[2,3-g][1,3]benzothiazol-8-yl)methylideneamino]-N-pyridin-2-ylbenzenesulfonamide?
N-methyl-4-[(7-oxo-6,8-dihydropyrrolo[2,3-g][1,3]benzothiazol-8-yl)methylideneamino]-N-pyridin-2-ylbenzenesulfonamide has a molecular weight of 463.54 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[(7-oxo-6,8-dihydropyrrolo[2,3-g][1,3]benzothiazol-8-yl)methylideneamino]-N-pyridin-2-ylbenzenesulfonamide is sourced from PubChem (CID 91895644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).