N-(1,3-benzothiazol-2-yl)-1-ethyl-2-oxobenzo[cd]indole-6-sulfonamide

C20H15N3O3S2 — CID 1279806

IUPACN-(1,3-benzothiazol-2-yl)-1-ethyl-2-oxobenzo[cd]indole-6-sulfonamide
SMILESCCN1C(=O)c2cccc3c(S(=O)(=O)Nc4nc5ccccc5s4)ccc1c23
InChIInChI=1S/C20H15N3O3S2/c1-2-23-15-10-11-17(12-6-5-7-13(18(12)15)19(23)24)28(25,26)22-20-21-14-8-3-4-9-16(14)27-20/h3-11H,2H2,1H3,(H,21,22)
InChIKeyUSNWPPKYYCOZSO-UHFFFAOYSA-N
MW409.49 g/mol
LogP4.23
Rot. Bonds4

About N-(1,3-benzothiazol-2-yl)-1-ethyl-2-oxobenzo[cd]indole-6-sulfonamide

N-(1,3-benzothiazol-2-yl)-1-ethyl-2-oxobenzo[cd]indole-6-sulfonamide (PubChem CID 1279806) has the molecular formula C20H15N3O3S2 and a molecular weight of 409.49 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-1-ethyl-2-oxobenzo[cd]indole-6-sulfonamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-1-ethyl-2-oxobenzo[cd]indole-6-sulfonamide
PubChem CID1279806
Molecular FormulaC20H15N3O3S2
Molecular Weight409.49 g/mol
Exact Mass409.06
IUPAC NameN-(1,3-benzothiazol-2-yl)-1-ethyl-2-oxobenzo[cd]indole-6-sulfonamide
SMILESCCN1C(=O)c2cccc3c(S(=O)(=O)Nc4nc5ccccc5s4)ccc1c23
InChIInChI=1S/C20H15N3O3S2/c1-2-23-15-10-11-17(12-6-5-7-13(18(12)15)19(23)24)28(25,26)22-20-21-14-8-3-4-9-16(14)27-20/h3-11H,2H2,1H3,(H,21,22)
InChIKeyUSNWPPKYYCOZSO-UHFFFAOYSA-N
XLogP4.23
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-1-ethyl-2-oxobenzo[cd]indole-6-sulfonamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-1-ethyl-2-oxobenzo[cd]indole-6-sulfonamide (CID 1279806) is N-(1,3-benzothiazol-2-yl)-1-ethyl-2-oxobenzo[cd]indole-6-sulfonamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-1-ethyl-2-oxobenzo[cd]indole-6-sulfonamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-1-ethyl-2-oxobenzo[cd]indole-6-sulfonamide is CCN1C(=O)c2cccc3c(S(=O)(=O)Nc4nc5ccccc5s4)ccc1c23.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-1-ethyl-2-oxobenzo[cd]indole-6-sulfonamide?
The InChIKey is USNWPPKYYCOZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O3S2/c1-2-23-15-10-11-17(12-6-5-7-13(18(12)15)19(23)24)28(25,26)22-20-21-14-8-3-4-9-16(14)27-20/h3-11H,2H2,1H3,(H,21,22).
What are the key properties of N-(1,3-benzothiazol-2-yl)-1-ethyl-2-oxobenzo[cd]indole-6-sulfonamide?
N-(1,3-benzothiazol-2-yl)-1-ethyl-2-oxobenzo[cd]indole-6-sulfonamide has a molecular weight of 409.49 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-1-ethyl-2-oxobenzo[cd]indole-6-sulfonamide is sourced from PubChem (CID 1279806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).