5-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one

C30H24N2O2S2 — CID 56697875

IUPAC5-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
SMILESCC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)NC2c1ccc(Sc2nc3ccccc3s2)o1
InChIInChI=1S/C30H24N2O2S2/c1-30(2)15-19-26-18-8-4-3-7-17(18)11-12-21(26)31-28(27(19)22(33)16-30)23-13-14-25(34-23)36-29-32-20-9-5-6-10-24(20)35-29/h3-14,28,31H,15-16H2,1-2H3
InChIKeyXRMYOGNTEKZBJI-UHFFFAOYSA-N
MW508.67 g/mol
LogP8.50
Rot. Bonds3

About 5-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one

5-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one (PubChem CID 56697875) has the molecular formula C30H24N2O2S2 and a molecular weight of 508.67 g/mol. Its IUPAC name is 5-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one.

Molecular Properties

Compound Name5-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
PubChem CID56697875
Molecular FormulaC30H24N2O2S2
Molecular Weight508.67 g/mol
Exact Mass508.13
IUPAC Name5-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
SMILESCC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)NC2c1ccc(Sc2nc3ccccc3s2)o1
InChIInChI=1S/C30H24N2O2S2/c1-30(2)15-19-26-18-8-4-3-7-17(18)11-12-21(26)31-28(27(19)22(33)16-30)23-13-14-25(34-23)36-29-32-20-9-5-6-10-24(20)35-29/h3-14,28,31H,15-16H2,1-2H3
InChIKeyXRMYOGNTEKZBJI-UHFFFAOYSA-N
XLogP8.50
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.67
LogP ≤ 58.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
The IUPAC name of 5-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one (CID 56697875) is 5-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one.
What is the SMILES notation for 5-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
The canonical SMILES for 5-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one is CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)NC2c1ccc(Sc2nc3ccccc3s2)o1.
What is the InChIKey of 5-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
The InChIKey is XRMYOGNTEKZBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N2O2S2/c1-30(2)15-19-26-18-8-4-3-7-17(18)11-12-21(26)31-28(27(19)22(33)16-30)23-13-14-25(34-23)36-29-32-20-9-5-6-10-24(20)35-29/h3-14,28,31H,15-16H2,1-2H3.
What are the key properties of 5-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
5-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one has a molecular weight of 508.67 g/mol, XLogP of 8.50, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one is sourced from PubChem (CID 56697875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).