1,3-benzothiazol-2-yl 4-phenylmethoxynaphthalene-1-carbodithioate

C25H17NOS3 — CID 102591002

IUPAC1,3-benzothiazol-2-yl 4-phenylmethoxynaphthalene-1-carbodithioate
SMILESS=C(Sc1nc2ccccc2s1)c1ccc(OCc2ccccc2)c2ccccc12
InChIInChI=1S/C25H17NOS3/c28-24(30-25-26-21-12-6-7-13-23(21)29-25)20-14-15-22(19-11-5-4-10-18(19)20)27-16-17-8-2-1-3-9-17/h1-15H,16H2
InChIKeyGWUKTEWFERFMMU-UHFFFAOYSA-N
MW443.62 g/mol
LogP7.50
Rot. Bonds5

About 1,3-benzothiazol-2-yl 4-phenylmethoxynaphthalene-1-carbodithioate

1,3-benzothiazol-2-yl 4-phenylmethoxynaphthalene-1-carbodithioate (PubChem CID 102591002) has the molecular formula C25H17NOS3 and a molecular weight of 443.62 g/mol. Its IUPAC name is 1,3-benzothiazol-2-yl 4-phenylmethoxynaphthalene-1-carbodithioate.

Molecular Properties

Compound Name1,3-benzothiazol-2-yl 4-phenylmethoxynaphthalene-1-carbodithioate
PubChem CID102591002
Molecular FormulaC25H17NOS3
Molecular Weight443.62 g/mol
Exact Mass443.05
IUPAC Name1,3-benzothiazol-2-yl 4-phenylmethoxynaphthalene-1-carbodithioate
SMILESS=C(Sc1nc2ccccc2s1)c1ccc(OCc2ccccc2)c2ccccc12
InChIInChI=1S/C25H17NOS3/c28-24(30-25-26-21-12-6-7-13-23(21)29-25)20-14-15-22(19-11-5-4-10-18(19)20)27-16-17-8-2-1-3-9-17/h1-15H,16H2
InChIKeyGWUKTEWFERFMMU-UHFFFAOYSA-N
XLogP7.50
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.62
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-Chloro-benzothiazol-6-yl)-ethyl]-((R)-5-methoxy-1,2,3,4-tetrahydro-naphthalen-1-ylmethyl)-methyl-amine
CID 10573100
(2-Benzothiazol-6-yl-ethyl)-((R)-5-methoxy-1,2,3,4-tetrahydro-naphthalen-1-ylmethyl)-methyl-amine
CID 11793296
2-(2-Ethoxyphenyl)-1,3-benzothiazole
CID 95747
((R)-5-Methoxy-1,2,3,4-tetrahydro-naphthalen-1-ylmethyl)-methyl-[2-(2-methyl-benzothiazol-6-yl)-ethyl]-amine
CID 10500014
6-[3-(Benzothiazol-2-ylsulfanyl)-propyl]-2-phenethyl-2,3-dihydro-benzofuran-5-ol
CID 15161052
2-[2-(2,3-Dihydro-1,4-benzodioxin-6-yl)ethenyl]-1,3-benzothiazole;hydrochloride
CID 44522100
2-(1,3-Benzothiazol-2-YL)-3-(2H-chromen-3-YL)acrylonitrile
CID 1160495
6-Ethoxy-2-[(4-methoxybenzyl)sulfanyl]-1,3-benzothiazole
CID 694666
1-(1,3-Benzothiazol-2-yl)ethyl 3-oxobenzo[f]chromene-2-carboxylate
CID 3247970
2-[1-(1,3-Benzothiazol-2-yl)-2-(2-ethoxyphenyl)ethenyl]-1,3-benzothiazole
CID 5011383
2-(2-Methoxy-6-pentadecyl-benzylsulfanyl)-benzothiazole
CID 10255326
2-(2-(Benzyloxy)phenyl)-6-methoxybenzo[d]thiazole
CID 25232009

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-yl 4-phenylmethoxynaphthalene-1-carbodithioate?
The IUPAC name of 1,3-benzothiazol-2-yl 4-phenylmethoxynaphthalene-1-carbodithioate (CID 102591002) is 1,3-benzothiazol-2-yl 4-phenylmethoxynaphthalene-1-carbodithioate.
What is the SMILES notation for 1,3-benzothiazol-2-yl 4-phenylmethoxynaphthalene-1-carbodithioate?
The canonical SMILES for 1,3-benzothiazol-2-yl 4-phenylmethoxynaphthalene-1-carbodithioate is S=C(Sc1nc2ccccc2s1)c1ccc(OCc2ccccc2)c2ccccc12.
What is the InChIKey of 1,3-benzothiazol-2-yl 4-phenylmethoxynaphthalene-1-carbodithioate?
The InChIKey is GWUKTEWFERFMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17NOS3/c28-24(30-25-26-21-12-6-7-13-23(21)29-25)20-14-15-22(19-11-5-4-10-18(19)20)27-16-17-8-2-1-3-9-17/h1-15H,16H2.
What are the key properties of 1,3-benzothiazol-2-yl 4-phenylmethoxynaphthalene-1-carbodithioate?
1,3-benzothiazol-2-yl 4-phenylmethoxynaphthalene-1-carbodithioate has a molecular weight of 443.62 g/mol, XLogP of 7.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-yl 4-phenylmethoxynaphthalene-1-carbodithioate is sourced from PubChem (CID 102591002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).