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

C13H7N7O2S2 — CID 18708275

IUPAC6-nitro-2-(1-pyridin-3-yltetrazol-5-yl)sulfanyl-1,3-benzothiazole
SMILESO=[N+]([O-])c1ccc2nc(Sc3nnnn3-c3cccnc3)sc2c1
InChIInChI=1S/C13H7N7O2S2/c21-20(22)8-3-4-10-11(6-8)23-13(15-10)24-12-16-17-18-19(12)9-2-1-5-14-7-9/h1-7H
InChIKeyHLCXHYHEDPOHFE-UHFFFAOYSA-N
MW357.38 g/mol
LogP2.73
Rot. Bonds4

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

6-nitro-2-(1-pyridin-3-yltetrazol-5-yl)sulfanyl-1,3-benzothiazole (PubChem CID 18708275) has the molecular formula C13H7N7O2S2 and a molecular weight of 357.38 g/mol. Its IUPAC name is 6-nitro-2-(1-pyridin-3-yltetrazol-5-yl)sulfanyl-1,3-benzothiazole.

Molecular Properties

Compound Name6-nitro-2-(1-pyridin-3-yltetrazol-5-yl)sulfanyl-1,3-benzothiazole
PubChem CID18708275
Molecular FormulaC13H7N7O2S2
Molecular Weight357.38 g/mol
Exact Mass357.01
IUPAC Name6-nitro-2-(1-pyridin-3-yltetrazol-5-yl)sulfanyl-1,3-benzothiazole
SMILESO=[N+]([O-])c1ccc2nc(Sc3nnnn3-c3cccnc3)sc2c1
InChIInChI=1S/C13H7N7O2S2/c21-20(22)8-3-4-10-11(6-8)23-13(15-10)24-12-16-17-18-19(12)9-2-1-5-14-7-9/h1-7H
InChIKeyHLCXHYHEDPOHFE-UHFFFAOYSA-N
XLogP2.73
TPSA112.52 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

2-(1-naphthalen-1-yltetrazol-5-yl)sulfanyl-6-nitro-1,3-benzothiazole
CID 18707707
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-[1-(5-methylsulfonylpentyl)tetrazol-5-yl]sulfanyl-6-nitro-1,3-benzothiazole
CID 18708586
2-[[5-(1-benzothiophen-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-6-nitro-1,3-benzothiazole
CID 18707801
4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]pyridine-3-sulfonamide;hydrochloride
CID 46704246
2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-6-nitro-1,3-benzothiazole
CID 18708812
2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-6-methylsulfonyl-1,3-benzothiazole
CID 18708548
N-[2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 5038188
6-nitro-2-propan-2-ylsulfanyl-1,3-benzothiazole
CID 878064
N-(6-nitro-1,3-benzothiazol-2-yl)pyridine-3-carboxamide
CID 693354
2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-6-nitro-1,3-benzothiazole
CID 56575271

Frequently Asked Questions

What is the IUPAC name of 6-nitro-2-(1-pyridin-3-yltetrazol-5-yl)sulfanyl-1,3-benzothiazole?
The IUPAC name of 6-nitro-2-(1-pyridin-3-yltetrazol-5-yl)sulfanyl-1,3-benzothiazole (CID 18708275) is 6-nitro-2-(1-pyridin-3-yltetrazol-5-yl)sulfanyl-1,3-benzothiazole.
What is the SMILES notation for 6-nitro-2-(1-pyridin-3-yltetrazol-5-yl)sulfanyl-1,3-benzothiazole?
The canonical SMILES for 6-nitro-2-(1-pyridin-3-yltetrazol-5-yl)sulfanyl-1,3-benzothiazole is O=[N+]([O-])c1ccc2nc(Sc3nnnn3-c3cccnc3)sc2c1.
What is the InChIKey of 6-nitro-2-(1-pyridin-3-yltetrazol-5-yl)sulfanyl-1,3-benzothiazole?
The InChIKey is HLCXHYHEDPOHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7N7O2S2/c21-20(22)8-3-4-10-11(6-8)23-13(15-10)24-12-16-17-18-19(12)9-2-1-5-14-7-9/h1-7H.
What are the key properties of 6-nitro-2-(1-pyridin-3-yltetrazol-5-yl)sulfanyl-1,3-benzothiazole?
6-nitro-2-(1-pyridin-3-yltetrazol-5-yl)sulfanyl-1,3-benzothiazole has a molecular weight of 357.38 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-2-(1-pyridin-3-yltetrazol-5-yl)sulfanyl-1,3-benzothiazole is sourced from PubChem (CID 18708275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).