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

C23H16N4O4S2 — CID 91359390

IUPACN-[4-[(7-oxo-6,8-dihydropyrrolo[2,3-g][1,3]benzothiazol-8-yl)methylideneamino]phenyl]sulfonylbenzamide
SMILESO=C(NS(=O)(=O)c1ccc(/N=C/C2C(=O)Nc3ccc4ncsc4c32)cc1)c1ccccc1
InChIInChI=1S/C23H16N4O4S2/c28-22(14-4-2-1-3-5-14)27-33(30,31)16-8-6-15(7-9-16)24-12-17-20-18(26-23(17)29)10-11-19-21(20)32-13-25-19/h1-13,17H,(H,26,29)(H,27,28)/b24-12+
InChIKeyZQQYLOBHNSMUHH-WYMPLXKRSA-N
MW476.54 g/mol
LogP3.85
Rot. Bonds5

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

N-[4-[(7-oxo-6,8-dihydropyrrolo[2,3-g][1,3]benzothiazol-8-yl)methylideneamino]phenyl]sulfonylbenzamide (PubChem CID 91359390) has the molecular formula C23H16N4O4S2 and a molecular weight of 476.54 g/mol. Its IUPAC name is N-[4-[(7-oxo-6,8-dihydropyrrolo[2,3-g][1,3]benzothiazol-8-yl)methylideneamino]phenyl]sulfonylbenzamide.

Molecular Properties

Compound NameN-[4-[(7-oxo-6,8-dihydropyrrolo[2,3-g][1,3]benzothiazol-8-yl)methylideneamino]phenyl]sulfonylbenzamide
PubChem CID91359390
Molecular FormulaC23H16N4O4S2
Molecular Weight476.54 g/mol
Exact Mass476.06
IUPAC NameN-[4-[(7-oxo-6,8-dihydropyrrolo[2,3-g][1,3]benzothiazol-8-yl)methylideneamino]phenyl]sulfonylbenzamide
SMILESO=C(NS(=O)(=O)c1ccc(/N=C/C2C(=O)Nc3ccc4ncsc4c32)cc1)c1ccccc1
InChIInChI=1S/C23H16N4O4S2/c28-22(14-4-2-1-3-5-14)27-33(30,31)16-8-6-15(7-9-16)24-12-17-20-18(26-23(17)29)10-11-19-21(20)32-13-25-19/h1-13,17H,(H,26,29)(H,27,28)/b24-12+
InChIKeyZQQYLOBHNSMUHH-WYMPLXKRSA-N
XLogP3.85
TPSA117.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.54
LogP ≤ 53.85
H-Bond Donors ≤ 52
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-[4-[(7-oxo-6,8-dihydropyrrolo[2,3-g][1,3]benzothiazol-8-yl)methylideneamino]phenyl]sulfonylbenzamide?
The IUPAC name of N-[4-[(7-oxo-6,8-dihydropyrrolo[2,3-g][1,3]benzothiazol-8-yl)methylideneamino]phenyl]sulfonylbenzamide (CID 91359390) is N-[4-[(7-oxo-6,8-dihydropyrrolo[2,3-g][1,3]benzothiazol-8-yl)methylideneamino]phenyl]sulfonylbenzamide.
What is the SMILES notation for N-[4-[(7-oxo-6,8-dihydropyrrolo[2,3-g][1,3]benzothiazol-8-yl)methylideneamino]phenyl]sulfonylbenzamide?
The canonical SMILES for N-[4-[(7-oxo-6,8-dihydropyrrolo[2,3-g][1,3]benzothiazol-8-yl)methylideneamino]phenyl]sulfonylbenzamide is O=C(NS(=O)(=O)c1ccc(/N=C/C2C(=O)Nc3ccc4ncsc4c32)cc1)c1ccccc1.
What is the InChIKey of N-[4-[(7-oxo-6,8-dihydropyrrolo[2,3-g][1,3]benzothiazol-8-yl)methylideneamino]phenyl]sulfonylbenzamide?
The InChIKey is ZQQYLOBHNSMUHH-WYMPLXKRSA-N. The full InChI is InChI=1S/C23H16N4O4S2/c28-22(14-4-2-1-3-5-14)27-33(30,31)16-8-6-15(7-9-16)24-12-17-20-18(26-23(17)29)10-11-19-21(20)32-13-25-19/h1-13,17H,(H,26,29)(H,27,28)/b24-12+.
What are the key properties of N-[4-[(7-oxo-6,8-dihydropyrrolo[2,3-g][1,3]benzothiazol-8-yl)methylideneamino]phenyl]sulfonylbenzamide?
N-[4-[(7-oxo-6,8-dihydropyrrolo[2,3-g][1,3]benzothiazol-8-yl)methylideneamino]phenyl]sulfonylbenzamide has a molecular weight of 476.54 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(7-oxo-6,8-dihydropyrrolo[2,3-g][1,3]benzothiazol-8-yl)methylideneamino]phenyl]sulfonylbenzamide is sourced from PubChem (CID 91359390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).