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

C19H13NOS3 — CID 59052600

IUPAC1,3-benzothiazol-2-yl 4-methoxynaphthalene-1-carbodithioate
SMILESCOc1ccc(C(=S)Sc2nc3ccccc3s2)c2ccccc12
InChIInChI=1S/C19H13NOS3/c1-21-16-11-10-14(12-6-2-3-7-13(12)16)18(22)24-19-20-15-8-4-5-9-17(15)23-19/h2-11H,1H3
InChIKeyJXUIPZLWMVCNIS-UHFFFAOYSA-N
MW367.52 g/mol
LogP5.93
Rot. Bonds3

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

1,3-benzothiazol-2-yl 4-methoxynaphthalene-1-carbodithioate (PubChem CID 59052600) has the molecular formula C19H13NOS3 and a molecular weight of 367.52 g/mol. Its IUPAC name is 1,3-benzothiazol-2-yl 4-methoxynaphthalene-1-carbodithioate.

Molecular Properties

Compound Name1,3-benzothiazol-2-yl 4-methoxynaphthalene-1-carbodithioate
PubChem CID59052600
Molecular FormulaC19H13NOS3
Molecular Weight367.52 g/mol
Exact Mass367.02
IUPAC Name1,3-benzothiazol-2-yl 4-methoxynaphthalene-1-carbodithioate
SMILESCOc1ccc(C(=S)Sc2nc3ccccc3s2)c2ccccc12
InChIInChI=1S/C19H13NOS3/c1-21-16-11-10-14(12-6-2-3-7-13(12)16)18(22)24-19-20-15-8-4-5-9-17(15)23-19/h2-11H,1H3
InChIKeyJXUIPZLWMVCNIS-UHFFFAOYSA-N
XLogP5.93
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.52
LogP ≤ 55.93
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-(4-Methoxyphenyl)benzothiazole
CID 95753
2-(2-Methoxyphenyl)benzothiazole
CID 95764
2-(3-Methoxyphenyl)-1,3-benzothiazole
CID 833673
[2-(2-Chloro-benzothiazol-6-yl)-ethyl]-((R)-5-methoxy-1,2,3,4-tetrahydro-naphthalen-1-ylmethyl)-methyl-amine
CID 10573100
5-Fluoro-2-(4-methoxyphenyl)-1,3-benzothiazole
CID 11521752
5-Fluoro-2-(4-methoxy-3-methylphenyl)-1,3-benzothiazole
CID 11651967
(2-Benzothiazol-6-yl-ethyl)-((R)-5-methoxy-1,2,3,4-tetrahydro-naphthalen-1-ylmethyl)-methyl-amine
CID 11793296
5-Methoxy-2-methylnaphtho[1,2-d][1,3]thiazole
CID 768657
2-(2-Ethoxyphenyl)-1,3-benzothiazole
CID 95747
4-(1,3-Benzothiazol-2-ylsulfanyl)-6-methoxy-2-methylquinoline
CID 224687
((R)-5-Methoxy-1,2,3,4-tetrahydro-naphthalen-1-ylmethyl)-methyl-[2-(2-methyl-benzothiazol-6-yl)-ethyl]-amine
CID 10500014
6-{2-[((R)-5-Methoxy-1,2,3,4-tetrahydro-naphthalen-1-ylmethyl)-methyl-amino]-ethyl}-benzothiazol-2-ylamine
CID 10643571

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-yl 4-methoxynaphthalene-1-carbodithioate?
The IUPAC name of 1,3-benzothiazol-2-yl 4-methoxynaphthalene-1-carbodithioate (CID 59052600) is 1,3-benzothiazol-2-yl 4-methoxynaphthalene-1-carbodithioate.
What is the SMILES notation for 1,3-benzothiazol-2-yl 4-methoxynaphthalene-1-carbodithioate?
The canonical SMILES for 1,3-benzothiazol-2-yl 4-methoxynaphthalene-1-carbodithioate is COc1ccc(C(=S)Sc2nc3ccccc3s2)c2ccccc12.
What is the InChIKey of 1,3-benzothiazol-2-yl 4-methoxynaphthalene-1-carbodithioate?
The InChIKey is JXUIPZLWMVCNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13NOS3/c1-21-16-11-10-14(12-6-2-3-7-13(12)16)18(22)24-19-20-15-8-4-5-9-17(15)23-19/h2-11H,1H3.
What are the key properties of 1,3-benzothiazol-2-yl 4-methoxynaphthalene-1-carbodithioate?
1,3-benzothiazol-2-yl 4-methoxynaphthalene-1-carbodithioate has a molecular weight of 367.52 g/mol, XLogP of 5.93, 3 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-methoxynaphthalene-1-carbodithioate is sourced from PubChem (CID 59052600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).