2-(1-naphthalen-1-yltetrazol-5-yl)sulfanyl-6-nitro-1,3-benzothiazole

C18H10N6O2S2 — CID 18707707

IUPAC2-(1-naphthalen-1-yltetrazol-5-yl)sulfanyl-6-nitro-1,3-benzothiazole
SMILESO=[N+]([O-])c1ccc2nc(Sc3nnnn3-c3cccc4ccccc34)sc2c1
InChIInChI=1S/C18H10N6O2S2/c25-24(26)12-8-9-14-16(10-12)27-18(19-14)28-17-20-21-22-23(17)15-7-3-5-11-4-1-2-6-13(11)15/h1-10H
InChIKeyDWOIMNZIQVETFQ-UHFFFAOYSA-N
MW406.45 g/mol
LogP4.48
Rot. Bonds4

About 2-(1-naphthalen-1-yltetrazol-5-yl)sulfanyl-6-nitro-1,3-benzothiazole

2-(1-naphthalen-1-yltetrazol-5-yl)sulfanyl-6-nitro-1,3-benzothiazole (PubChem CID 18707707) has the molecular formula C18H10N6O2S2 and a molecular weight of 406.45 g/mol. Its IUPAC name is 2-(1-naphthalen-1-yltetrazol-5-yl)sulfanyl-6-nitro-1,3-benzothiazole.

Molecular Properties

Compound Name2-(1-naphthalen-1-yltetrazol-5-yl)sulfanyl-6-nitro-1,3-benzothiazole
PubChem CID18707707
Molecular FormulaC18H10N6O2S2
Molecular Weight406.45 g/mol
Exact Mass406.03
IUPAC Name2-(1-naphthalen-1-yltetrazol-5-yl)sulfanyl-6-nitro-1,3-benzothiazole
SMILESO=[N+]([O-])c1ccc2nc(Sc3nnnn3-c3cccc4ccccc34)sc2c1
InChIInChI=1S/C18H10N6O2S2/c25-24(26)12-8-9-14-16(10-12)27-18(19-14)28-17-20-21-22-23(17)15-7-3-5-11-4-1-2-6-13(11)15/h1-10H
InChIKeyDWOIMNZIQVETFQ-UHFFFAOYSA-N
XLogP4.48
TPSA99.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-nitro-2-(1-pyridin-3-yltetrazol-5-yl)sulfanyl-1,3-benzothiazole
CID 18708275
1-naphthalen-1-yl-5-[(4-nitrophenyl)methylsulfanyl]tetrazole
CID 1249634
2-[1-(5-methylsulfonylpentyl)tetrazol-5-yl]sulfanyl-6-nitro-1,3-benzothiazole
CID 18708586
5-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)sulfanyl]-1-naphthalen-1-yltetrazole
CID 1017547
2-[[5-(1-benzothiophen-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-6-nitro-1,3-benzothiazole
CID 18707801
2-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-6-nitro-1,3-benzothiazole
CID 2878743
2-[1-(5-nitrothiophen-2-yl)tetrazol-5-yl]sulfanyl-1,3-benzothiazole-6-carboxylic acid
CID 18709393
2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-6-nitro-1,3-benzothiazole
CID 18708812
2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 1106017
2-(2-methylpropylsulfanyl)-6-nitro-1,3-benzothiazole
CID 71374982
2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-6-nitro-1,3-benzothiazole
CID 56575271
N-[2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 5038188

Frequently Asked Questions

What is the IUPAC name of 2-(1-naphthalen-1-yltetrazol-5-yl)sulfanyl-6-nitro-1,3-benzothiazole?
The IUPAC name of 2-(1-naphthalen-1-yltetrazol-5-yl)sulfanyl-6-nitro-1,3-benzothiazole (CID 18707707) is 2-(1-naphthalen-1-yltetrazol-5-yl)sulfanyl-6-nitro-1,3-benzothiazole.
What is the SMILES notation for 2-(1-naphthalen-1-yltetrazol-5-yl)sulfanyl-6-nitro-1,3-benzothiazole?
The canonical SMILES for 2-(1-naphthalen-1-yltetrazol-5-yl)sulfanyl-6-nitro-1,3-benzothiazole is O=[N+]([O-])c1ccc2nc(Sc3nnnn3-c3cccc4ccccc34)sc2c1.
What is the InChIKey of 2-(1-naphthalen-1-yltetrazol-5-yl)sulfanyl-6-nitro-1,3-benzothiazole?
The InChIKey is DWOIMNZIQVETFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10N6O2S2/c25-24(26)12-8-9-14-16(10-12)27-18(19-14)28-17-20-21-22-23(17)15-7-3-5-11-4-1-2-6-13(11)15/h1-10H.
What are the key properties of 2-(1-naphthalen-1-yltetrazol-5-yl)sulfanyl-6-nitro-1,3-benzothiazole?
2-(1-naphthalen-1-yltetrazol-5-yl)sulfanyl-6-nitro-1,3-benzothiazole has a molecular weight of 406.45 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-naphthalen-1-yltetrazol-5-yl)sulfanyl-6-nitro-1,3-benzothiazole is sourced from PubChem (CID 18707707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).