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

C18H13N4O4S2- — CID 91899206

IUPACN-acetyl-4-[(7-oxo-6,8-dihydropyrrolo[2,3-g][1,3]benzothiazol-8-yl)methylideneamino]benzenesulfonimidate
SMILESCC(=O)N=S(=O)([O-])c1ccc(/N=C/C2C(=O)Nc3ccc4ncsc4c32)cc1
InChIInChI=1S/C18H14N4O4S2/c1-10(23)22-28(25,26)12-4-2-11(3-5-12)19-8-13-16-14(21-18(13)24)6-7-15-17(16)27-9-20-15/h2-9,13H,1H3,(H,21,24)(H,22,23,25,26)/p-1/b19-8+
InChIKeyXDCOZECGXHRUIJ-UFWORHAWSA-M
MW413.46 g/mol
LogP3.24
Rot. Bonds3

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

N-acetyl-4-[(7-oxo-6,8-dihydropyrrolo[2,3-g][1,3]benzothiazol-8-yl)methylideneamino]benzenesulfonimidate (PubChem CID 91899206) has the molecular formula C18H13N4O4S2- and a molecular weight of 413.46 g/mol. Its IUPAC name is N-acetyl-4-[(7-oxo-6,8-dihydropyrrolo[2,3-g][1,3]benzothiazol-8-yl)methylideneamino]benzenesulfonimidate.

Molecular Properties

Compound NameN-acetyl-4-[(7-oxo-6,8-dihydropyrrolo[2,3-g][1,3]benzothiazol-8-yl)methylideneamino]benzenesulfonimidate
PubChem CID91899206
Molecular FormulaC18H13N4O4S2-
Molecular Weight413.46 g/mol
Exact Mass413.04
IUPAC NameN-acetyl-4-[(7-oxo-6,8-dihydropyrrolo[2,3-g][1,3]benzothiazol-8-yl)methylideneamino]benzenesulfonimidate
SMILESCC(=O)N=S(=O)([O-])c1ccc(/N=C/C2C(=O)Nc3ccc4ncsc4c32)cc1
InChIInChI=1S/C18H14N4O4S2/c1-10(23)22-28(25,26)12-4-2-11(3-5-12)19-8-13-16-14(21-18(13)24)6-7-15-17(16)27-9-20-15/h2-9,13H,1H3,(H,21,24)(H,22,23,25,26)/p-1/b19-8+
InChIKeyXDCOZECGXHRUIJ-UFWORHAWSA-M
XLogP3.24
TPSA123.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 53.24
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-acetyl-4-[(7-oxo-6,8-dihydropyrrolo[2,3-g][1,3]benzothiazol-8-yl)methylideneamino]benzenesulfonimidate?
The IUPAC name of N-acetyl-4-[(7-oxo-6,8-dihydropyrrolo[2,3-g][1,3]benzothiazol-8-yl)methylideneamino]benzenesulfonimidate (CID 91899206) is N-acetyl-4-[(7-oxo-6,8-dihydropyrrolo[2,3-g][1,3]benzothiazol-8-yl)methylideneamino]benzenesulfonimidate.
What is the SMILES notation for N-acetyl-4-[(7-oxo-6,8-dihydropyrrolo[2,3-g][1,3]benzothiazol-8-yl)methylideneamino]benzenesulfonimidate?
The canonical SMILES for N-acetyl-4-[(7-oxo-6,8-dihydropyrrolo[2,3-g][1,3]benzothiazol-8-yl)methylideneamino]benzenesulfonimidate is CC(=O)N=S(=O)([O-])c1ccc(/N=C/C2C(=O)Nc3ccc4ncsc4c32)cc1.
What is the InChIKey of N-acetyl-4-[(7-oxo-6,8-dihydropyrrolo[2,3-g][1,3]benzothiazol-8-yl)methylideneamino]benzenesulfonimidate?
The InChIKey is XDCOZECGXHRUIJ-UFWORHAWSA-M. The full InChI is InChI=1S/C18H14N4O4S2/c1-10(23)22-28(25,26)12-4-2-11(3-5-12)19-8-13-16-14(21-18(13)24)6-7-15-17(16)27-9-20-15/h2-9,13H,1H3,(H,21,24)(H,22,23,25,26)/p-1/b19-8+.
What are the key properties of N-acetyl-4-[(7-oxo-6,8-dihydropyrrolo[2,3-g][1,3]benzothiazol-8-yl)methylideneamino]benzenesulfonimidate?
N-acetyl-4-[(7-oxo-6,8-dihydropyrrolo[2,3-g][1,3]benzothiazol-8-yl)methylideneamino]benzenesulfonimidate has a molecular weight of 413.46 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-acetyl-4-[(7-oxo-6,8-dihydropyrrolo[2,3-g][1,3]benzothiazol-8-yl)methylideneamino]benzenesulfonimidate is sourced from PubChem (CID 91899206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).