2-[6-[5-[2-(dimethylamino)ethoxy]-3-oxo-1,2-benzothiazol-2-yl]hexyl]-5-hydroxy-1,2-benzothiazol-3-one

C24H29N3O4S2 — CID 146478530

IUPAC2-[6-[5-[2-(dimethylamino)ethoxy]-3-oxo-1,2-benzothiazol-2-yl]hexyl]-5-hydroxy-1,2-benzothiazol-3-one
SMILESCN(C)CCOc1ccc2sn(CCCCCCn3sc4ccc(O)cc4c3=O)c(=O)c2c1
InChIInChI=1S/C24H29N3O4S2/c1-25(2)13-14-31-18-8-10-22-20(16-18)24(30)27(33-22)12-6-4-3-5-11-26-23(29)19-15-17(28)7-9-21(19)32-26/h7-10,15-16,28H,3-6,11-14H2,1-2H3
InChIKeyNHUJNUKFSFMKPO-UHFFFAOYSA-N
MW487.65 g/mol
LogP4.35
Rot. Bonds11

About 2-[6-[5-[2-(dimethylamino)ethoxy]-3-oxo-1,2-benzothiazol-2-yl]hexyl]-5-hydroxy-1,2-benzothiazol-3-one

2-[6-[5-[2-(dimethylamino)ethoxy]-3-oxo-1,2-benzothiazol-2-yl]hexyl]-5-hydroxy-1,2-benzothiazol-3-one (PubChem CID 146478530) has the molecular formula C24H29N3O4S2 and a molecular weight of 487.65 g/mol. Its IUPAC name is 2-[6-[5-[2-(dimethylamino)ethoxy]-3-oxo-1,2-benzothiazol-2-yl]hexyl]-5-hydroxy-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[6-[5-[2-(dimethylamino)ethoxy]-3-oxo-1,2-benzothiazol-2-yl]hexyl]-5-hydroxy-1,2-benzothiazol-3-one
PubChem CID146478530
Molecular FormulaC24H29N3O4S2
Molecular Weight487.65 g/mol
Exact Mass487.16
IUPAC Name2-[6-[5-[2-(dimethylamino)ethoxy]-3-oxo-1,2-benzothiazol-2-yl]hexyl]-5-hydroxy-1,2-benzothiazol-3-one
SMILESCN(C)CCOc1ccc2sn(CCCCCCn3sc4ccc(O)cc4c3=O)c(=O)c2c1
InChIInChI=1S/C24H29N3O4S2/c1-25(2)13-14-31-18-8-10-22-20(16-18)24(30)27(33-22)12-6-4-3-5-11-26-23(29)19-15-17(28)7-9-21(19)32-26/h7-10,15-16,28H,3-6,11-14H2,1-2H3
InChIKeyNHUJNUKFSFMKPO-UHFFFAOYSA-N
XLogP4.35
TPSA76.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.65
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[5-[2-(dimethylamino)ethoxy]-3-oxo-1,2-benzothiazol-2-yl]hexyl]-5-hydroxy-1,2-benzothiazol-3-one?
The IUPAC name of 2-[6-[5-[2-(dimethylamino)ethoxy]-3-oxo-1,2-benzothiazol-2-yl]hexyl]-5-hydroxy-1,2-benzothiazol-3-one (CID 146478530) is 2-[6-[5-[2-(dimethylamino)ethoxy]-3-oxo-1,2-benzothiazol-2-yl]hexyl]-5-hydroxy-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[6-[5-[2-(dimethylamino)ethoxy]-3-oxo-1,2-benzothiazol-2-yl]hexyl]-5-hydroxy-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[6-[5-[2-(dimethylamino)ethoxy]-3-oxo-1,2-benzothiazol-2-yl]hexyl]-5-hydroxy-1,2-benzothiazol-3-one is CN(C)CCOc1ccc2sn(CCCCCCn3sc4ccc(O)cc4c3=O)c(=O)c2c1.
What is the InChIKey of 2-[6-[5-[2-(dimethylamino)ethoxy]-3-oxo-1,2-benzothiazol-2-yl]hexyl]-5-hydroxy-1,2-benzothiazol-3-one?
The InChIKey is NHUJNUKFSFMKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4S2/c1-25(2)13-14-31-18-8-10-22-20(16-18)24(30)27(33-22)12-6-4-3-5-11-26-23(29)19-15-17(28)7-9-21(19)32-26/h7-10,15-16,28H,3-6,11-14H2,1-2H3.
What are the key properties of 2-[6-[5-[2-(dimethylamino)ethoxy]-3-oxo-1,2-benzothiazol-2-yl]hexyl]-5-hydroxy-1,2-benzothiazol-3-one?
2-[6-[5-[2-(dimethylamino)ethoxy]-3-oxo-1,2-benzothiazol-2-yl]hexyl]-5-hydroxy-1,2-benzothiazol-3-one has a molecular weight of 487.65 g/mol, XLogP of 4.35, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[5-[2-(dimethylamino)ethoxy]-3-oxo-1,2-benzothiazol-2-yl]hexyl]-5-hydroxy-1,2-benzothiazol-3-one is sourced from PubChem (CID 146478530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).