[4-[(7-oxo-4,6-dihydro-3aH-[1,3]thiazolo[5,4-e]indol-1-yl)methylideneamino]phenyl]methanesulfonamide

C17H16N4O3S2 — CID 57135344

IUPAC[4-[(7-oxo-4,6-dihydro-3aH-[1,3]thiazolo[5,4-e]indol-1-yl)methylideneamino]phenyl]methanesulfonamide
SMILESNS(=O)(=O)Cc1ccc(/N=C/S2=C3C4=CC(=O)NC4=CCC3N=C2)cc1
InChIInChI=1S/C17H16N4O3S2/c18-26(23,24)8-11-1-3-12(4-2-11)19-9-25-10-20-15-6-5-14-13(17(15)25)7-16(22)21-14/h1-5,7,9-10,15H,6,8H2,(H,21,22)(H2,18,23,24)/b19-9+
InChIKeyBZZKONMCDZZGMZ-DJKKODMXSA-N
MW388.47 g/mol
LogP1.33
Rot. Bonds4

About [4-[(7-oxo-4,6-dihydro-3aH-[1,3]thiazolo[5,4-e]indol-1-yl)methylideneamino]phenyl]methanesulfonamide

[4-[(7-oxo-4,6-dihydro-3aH-[1,3]thiazolo[5,4-e]indol-1-yl)methylideneamino]phenyl]methanesulfonamide (PubChem CID 57135344) has the molecular formula C17H16N4O3S2 and a molecular weight of 388.47 g/mol. Its IUPAC name is [4-[(7-oxo-4,6-dihydro-3aH-[1,3]thiazolo[5,4-e]indol-1-yl)methylideneamino]phenyl]methanesulfonamide.

Molecular Properties

Compound Name[4-[(7-oxo-4,6-dihydro-3aH-[1,3]thiazolo[5,4-e]indol-1-yl)methylideneamino]phenyl]methanesulfonamide
PubChem CID57135344
Molecular FormulaC17H16N4O3S2
Molecular Weight388.47 g/mol
Exact Mass388.07
IUPAC Name[4-[(7-oxo-4,6-dihydro-3aH-[1,3]thiazolo[5,4-e]indol-1-yl)methylideneamino]phenyl]methanesulfonamide
SMILESNS(=O)(=O)Cc1ccc(/N=C/S2=C3C4=CC(=O)NC4=CCC3N=C2)cc1
InChIInChI=1S/C17H16N4O3S2/c18-26(23,24)8-11-1-3-12(4-2-11)19-9-25-10-20-15-6-5-14-13(17(15)25)7-16(22)21-14/h1-5,7,9-10,15H,6,8H2,(H,21,22)(H2,18,23,24)/b19-9+
InChIKeyBZZKONMCDZZGMZ-DJKKODMXSA-N
XLogP1.33
TPSA113.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(7-oxo-4,6-dihydro-3aH-[1,3]thiazolo[5,4-e]indol-1-yl)methylideneamino]phenyl]methanesulfonamide?
The IUPAC name of [4-[(7-oxo-4,6-dihydro-3aH-[1,3]thiazolo[5,4-e]indol-1-yl)methylideneamino]phenyl]methanesulfonamide (CID 57135344) is [4-[(7-oxo-4,6-dihydro-3aH-[1,3]thiazolo[5,4-e]indol-1-yl)methylideneamino]phenyl]methanesulfonamide.
What is the SMILES notation for [4-[(7-oxo-4,6-dihydro-3aH-[1,3]thiazolo[5,4-e]indol-1-yl)methylideneamino]phenyl]methanesulfonamide?
The canonical SMILES for [4-[(7-oxo-4,6-dihydro-3aH-[1,3]thiazolo[5,4-e]indol-1-yl)methylideneamino]phenyl]methanesulfonamide is NS(=O)(=O)Cc1ccc(/N=C/S2=C3C4=CC(=O)NC4=CCC3N=C2)cc1.
What is the InChIKey of [4-[(7-oxo-4,6-dihydro-3aH-[1,3]thiazolo[5,4-e]indol-1-yl)methylideneamino]phenyl]methanesulfonamide?
The InChIKey is BZZKONMCDZZGMZ-DJKKODMXSA-N. The full InChI is InChI=1S/C17H16N4O3S2/c18-26(23,24)8-11-1-3-12(4-2-11)19-9-25-10-20-15-6-5-14-13(17(15)25)7-16(22)21-14/h1-5,7,9-10,15H,6,8H2,(H,21,22)(H2,18,23,24)/b19-9+.
What are the key properties of [4-[(7-oxo-4,6-dihydro-3aH-[1,3]thiazolo[5,4-e]indol-1-yl)methylideneamino]phenyl]methanesulfonamide?
[4-[(7-oxo-4,6-dihydro-3aH-[1,3]thiazolo[5,4-e]indol-1-yl)methylideneamino]phenyl]methanesulfonamide has a molecular weight of 388.47 g/mol, XLogP of 1.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(7-oxo-4,6-dihydro-3aH-[1,3]thiazolo[5,4-e]indol-1-yl)methylideneamino]phenyl]methanesulfonamide is sourced from PubChem (CID 57135344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).