4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N'-(4-methyl-1,3-benzothiazol-2-yl)benzohydrazide

C24H22N4O3S2 — CID 15944723

IUPAC4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N'-(4-methyl-1,3-benzothiazol-2-yl)benzohydrazide
SMILESCc1cccc2sc(NNC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)nc12
InChIInChI=1S/C24H22N4O3S2/c1-16-5-4-8-21-22(16)25-24(32-21)27-26-23(29)18-9-11-20(12-10-18)33(30,31)28-14-13-17-6-2-3-7-19(17)15-28/h2-12H,13-15H2,1H3,(H,25,27)(H,26,29)
InChIKeyOGQZDQLJGGMHSN-UHFFFAOYSA-N
MW478.60 g/mol
LogP4.11
Rot. Bonds5

About 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N'-(4-methyl-1,3-benzothiazol-2-yl)benzohydrazide

4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N'-(4-methyl-1,3-benzothiazol-2-yl)benzohydrazide (PubChem CID 15944723) has the molecular formula C24H22N4O3S2 and a molecular weight of 478.60 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N'-(4-methyl-1,3-benzothiazol-2-yl)benzohydrazide.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N'-(4-methyl-1,3-benzothiazol-2-yl)benzohydrazide
PubChem CID15944723
Molecular FormulaC24H22N4O3S2
Molecular Weight478.60 g/mol
Exact Mass478.11
IUPAC Name4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N'-(4-methyl-1,3-benzothiazol-2-yl)benzohydrazide
SMILESCc1cccc2sc(NNC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)nc12
InChIInChI=1S/C24H22N4O3S2/c1-16-5-4-8-21-22(16)25-24(32-21)27-26-23(29)18-9-11-20(12-10-18)33(30,31)28-14-13-17-6-2-3-7-19(17)15-28/h2-12H,13-15H2,1H3,(H,25,27)(H,26,29)
InChIKeyOGQZDQLJGGMHSN-UHFFFAOYSA-N
XLogP4.11
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.60
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N'-(4-methyl-1,3-benzothiazol-2-yl)benzohydrazide?
The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N'-(4-methyl-1,3-benzothiazol-2-yl)benzohydrazide (CID 15944723) is 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N'-(4-methyl-1,3-benzothiazol-2-yl)benzohydrazide.
What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N'-(4-methyl-1,3-benzothiazol-2-yl)benzohydrazide?
The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N'-(4-methyl-1,3-benzothiazol-2-yl)benzohydrazide is Cc1cccc2sc(NNC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)nc12.
What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N'-(4-methyl-1,3-benzothiazol-2-yl)benzohydrazide?
The InChIKey is OGQZDQLJGGMHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3S2/c1-16-5-4-8-21-22(16)25-24(32-21)27-26-23(29)18-9-11-20(12-10-18)33(30,31)28-14-13-17-6-2-3-7-19(17)15-28/h2-12H,13-15H2,1H3,(H,25,27)(H,26,29).
What are the key properties of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N'-(4-methyl-1,3-benzothiazol-2-yl)benzohydrazide?
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N'-(4-methyl-1,3-benzothiazol-2-yl)benzohydrazide has a molecular weight of 478.60 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N'-(4-methyl-1,3-benzothiazol-2-yl)benzohydrazide is sourced from PubChem (CID 15944723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).