1-[2-ethyl-4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-oxobenzo[cd]indole-6-sulfonamide

C27H21N3O3S2 — CID 162433874

IUPAC1-[2-ethyl-4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-oxobenzo[cd]indole-6-sulfonamide
SMILESCCc1cc(-c2nc3ccc(C)cc3s2)ccc1N1C(=O)c2cccc3c(S(N)(=O)=O)ccc1c23
InChIInChI=1S/C27H21N3O3S2/c1-3-16-14-17(26-29-20-9-7-15(2)13-23(20)34-26)8-10-21(16)30-22-11-12-24(35(28,32)33)18-5-4-6-19(25(18)22)27(30)31/h4-14H,3H2,1-2H3,(H2,28,32,33)
InChIKeyPXYBUIHEZBUIKQ-UHFFFAOYSA-N
MW499.62 g/mol
LogP5.93
Rot. Bonds4

About 1-[2-ethyl-4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-oxobenzo[cd]indole-6-sulfonamide

1-[2-ethyl-4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-oxobenzo[cd]indole-6-sulfonamide (PubChem CID 162433874) has the molecular formula C27H21N3O3S2 and a molecular weight of 499.62 g/mol. Its IUPAC name is 1-[2-ethyl-4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-oxobenzo[cd]indole-6-sulfonamide.

Molecular Properties

Compound Name1-[2-ethyl-4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-oxobenzo[cd]indole-6-sulfonamide
PubChem CID162433874
Molecular FormulaC27H21N3O3S2
Molecular Weight499.62 g/mol
Exact Mass499.10
IUPAC Name1-[2-ethyl-4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-oxobenzo[cd]indole-6-sulfonamide
SMILESCCc1cc(-c2nc3ccc(C)cc3s2)ccc1N1C(=O)c2cccc3c(S(N)(=O)=O)ccc1c23
InChIInChI=1S/C27H21N3O3S2/c1-3-16-14-17(26-29-20-9-7-15(2)13-23(20)34-26)8-10-21(16)30-22-11-12-24(35(28,32)33)18-5-4-6-19(25(18)22)27(30)31/h4-14H,3H2,1-2H3,(H2,28,32,33)
InChIKeyPXYBUIHEZBUIKQ-UHFFFAOYSA-N
XLogP5.93
TPSA93.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.62
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-ethyl-4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-oxobenzo[cd]indole-6-sulfonamide?
The IUPAC name of 1-[2-ethyl-4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-oxobenzo[cd]indole-6-sulfonamide (CID 162433874) is 1-[2-ethyl-4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-oxobenzo[cd]indole-6-sulfonamide.
What is the SMILES notation for 1-[2-ethyl-4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-oxobenzo[cd]indole-6-sulfonamide?
The canonical SMILES for 1-[2-ethyl-4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-oxobenzo[cd]indole-6-sulfonamide is CCc1cc(-c2nc3ccc(C)cc3s2)ccc1N1C(=O)c2cccc3c(S(N)(=O)=O)ccc1c23.
What is the InChIKey of 1-[2-ethyl-4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-oxobenzo[cd]indole-6-sulfonamide?
The InChIKey is PXYBUIHEZBUIKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O3S2/c1-3-16-14-17(26-29-20-9-7-15(2)13-23(20)34-26)8-10-21(16)30-22-11-12-24(35(28,32)33)18-5-4-6-19(25(18)22)27(30)31/h4-14H,3H2,1-2H3,(H2,28,32,33).
What are the key properties of 1-[2-ethyl-4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-oxobenzo[cd]indole-6-sulfonamide?
1-[2-ethyl-4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-oxobenzo[cd]indole-6-sulfonamide has a molecular weight of 499.62 g/mol, XLogP of 5.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-ethyl-4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-oxobenzo[cd]indole-6-sulfonamide is sourced from PubChem (CID 162433874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).