4-[[[4-bromo-3-(trifluoromethyl)phenyl]-methylidene-oxo-λ6-sulfanyl]amino]-2-(5,6-dihydro-1,3-benzothiazol-2-ylsulfanyl)naphthalen-1-ol

C25H18BrF3N2O2S3 — CID 144779010

IUPAC4-[[[4-bromo-3-(trifluoromethyl)phenyl]-methylidene-oxo-λ6-sulfanyl]amino]-2-(5,6-dihydro-1,3-benzothiazol-2-ylsulfanyl)naphthalen-1-ol
SMILESC=S(=O)(Nc1cc(Sc2nc3c(s2)=CCCC=3)c(O)c2ccccc12)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C25H18BrF3N2O2S3/c1-36(33,14-10-11-18(26)17(12-14)25(27,28)29)31-20-13-22(23(32)16-7-3-2-6-15(16)20)35-24-30-19-8-4-5-9-21(19)34-24/h2-3,6-13,32H,1,4-5H2,(H,31,33)
InChIKeyPGACPHOGXMFEEY-UHFFFAOYSA-N
MW611.53 g/mol
LogP6.39
Rot. Bonds5

About 4-[[[4-bromo-3-(trifluoromethyl)phenyl]-methylidene-oxo-λ6-sulfanyl]amino]-2-(5,6-dihydro-1,3-benzothiazol-2-ylsulfanyl)naphthalen-1-ol

4-[[[4-bromo-3-(trifluoromethyl)phenyl]-methylidene-oxo-λ6-sulfanyl]amino]-2-(5,6-dihydro-1,3-benzothiazol-2-ylsulfanyl)naphthalen-1-ol (PubChem CID 144779010) has the molecular formula C25H18BrF3N2O2S3 and a molecular weight of 611.53 g/mol. Its IUPAC name is 4-[[[4-bromo-3-(trifluoromethyl)phenyl]-methylidene-oxo-λ6-sulfanyl]amino]-2-(5,6-dihydro-1,3-benzothiazol-2-ylsulfanyl)naphthalen-1-ol.

Molecular Properties

Compound Name4-[[[4-bromo-3-(trifluoromethyl)phenyl]-methylidene-oxo-λ6-sulfanyl]amino]-2-(5,6-dihydro-1,3-benzothiazol-2-ylsulfanyl)naphthalen-1-ol
PubChem CID144779010
Molecular FormulaC25H18BrF3N2O2S3
Molecular Weight611.53 g/mol
Exact Mass609.97
IUPAC Name4-[[[4-bromo-3-(trifluoromethyl)phenyl]-methylidene-oxo-λ6-sulfanyl]amino]-2-(5,6-dihydro-1,3-benzothiazol-2-ylsulfanyl)naphthalen-1-ol
SMILESC=S(=O)(Nc1cc(Sc2nc3c(s2)=CCCC=3)c(O)c2ccccc12)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C25H18BrF3N2O2S3/c1-36(33,14-10-11-18(26)17(12-14)25(27,28)29)31-20-13-22(23(32)16-7-3-2-6-15(16)20)35-24-30-19-8-4-5-9-21(19)34-24/h2-3,6-13,32H,1,4-5H2,(H,31,33)
InChIKeyPGACPHOGXMFEEY-UHFFFAOYSA-N
XLogP6.39
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.53
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[[4-bromo-3-(trifluoromethyl)phenyl]-methylidene-oxo-λ6-sulfanyl]amino]-2-(5,6-dihydro-1,3-benzothiazol-2-ylsulfanyl)naphthalen-1-ol?
The IUPAC name of 4-[[[4-bromo-3-(trifluoromethyl)phenyl]-methylidene-oxo-λ6-sulfanyl]amino]-2-(5,6-dihydro-1,3-benzothiazol-2-ylsulfanyl)naphthalen-1-ol (CID 144779010) is 4-[[[4-bromo-3-(trifluoromethyl)phenyl]-methylidene-oxo-λ6-sulfanyl]amino]-2-(5,6-dihydro-1,3-benzothiazol-2-ylsulfanyl)naphthalen-1-ol.
What is the SMILES notation for 4-[[[4-bromo-3-(trifluoromethyl)phenyl]-methylidene-oxo-λ6-sulfanyl]amino]-2-(5,6-dihydro-1,3-benzothiazol-2-ylsulfanyl)naphthalen-1-ol?
The canonical SMILES for 4-[[[4-bromo-3-(trifluoromethyl)phenyl]-methylidene-oxo-λ6-sulfanyl]amino]-2-(5,6-dihydro-1,3-benzothiazol-2-ylsulfanyl)naphthalen-1-ol is C=S(=O)(Nc1cc(Sc2nc3c(s2)=CCCC=3)c(O)c2ccccc12)c1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of 4-[[[4-bromo-3-(trifluoromethyl)phenyl]-methylidene-oxo-λ6-sulfanyl]amino]-2-(5,6-dihydro-1,3-benzothiazol-2-ylsulfanyl)naphthalen-1-ol?
The InChIKey is PGACPHOGXMFEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18BrF3N2O2S3/c1-36(33,14-10-11-18(26)17(12-14)25(27,28)29)31-20-13-22(23(32)16-7-3-2-6-15(16)20)35-24-30-19-8-4-5-9-21(19)34-24/h2-3,6-13,32H,1,4-5H2,(H,31,33).
What are the key properties of 4-[[[4-bromo-3-(trifluoromethyl)phenyl]-methylidene-oxo-λ6-sulfanyl]amino]-2-(5,6-dihydro-1,3-benzothiazol-2-ylsulfanyl)naphthalen-1-ol?
4-[[[4-bromo-3-(trifluoromethyl)phenyl]-methylidene-oxo-λ6-sulfanyl]amino]-2-(5,6-dihydro-1,3-benzothiazol-2-ylsulfanyl)naphthalen-1-ol has a molecular weight of 611.53 g/mol, XLogP of 6.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-bromo-3-(trifluoromethyl)phenyl]-methylidene-oxo-λ6-sulfanyl]amino]-2-(5,6-dihydro-1,3-benzothiazol-2-ylsulfanyl)naphthalen-1-ol is sourced from PubChem (CID 144779010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).