5-nitro-2-(1-prop-2-enyltetrazol-5-yl)sulfanyl-1,3-thiazole

C7H6N6O2S2 — CID 10199312

IUPAC5-nitro-2-(1-prop-2-enyltetrazol-5-yl)sulfanyl-1,3-thiazole
SMILESC=CCn1nnnc1Sc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C7H6N6O2S2/c1-2-3-12-6(9-10-11-12)17-7-8-4-5(16-7)13(14)15/h2,4H,1,3H2
InChIKeyTVPZYNRLAYSMIE-UHFFFAOYSA-N
MW270.30 g/mol
LogP1.38
Rot. Bonds5

About 5-nitro-2-(1-prop-2-enyltetrazol-5-yl)sulfanyl-1,3-thiazole

5-nitro-2-(1-prop-2-enyltetrazol-5-yl)sulfanyl-1,3-thiazole (PubChem CID 10199312) has the molecular formula C7H6N6O2S2 and a molecular weight of 270.30 g/mol. Its IUPAC name is 5-nitro-2-(1-prop-2-enyltetrazol-5-yl)sulfanyl-1,3-thiazole.

Molecular Properties

Compound Name5-nitro-2-(1-prop-2-enyltetrazol-5-yl)sulfanyl-1,3-thiazole
PubChem CID10199312
Molecular FormulaC7H6N6O2S2
Molecular Weight270.30 g/mol
Exact Mass270.00
IUPAC Name5-nitro-2-(1-prop-2-enyltetrazol-5-yl)sulfanyl-1,3-thiazole
SMILESC=CCn1nnnc1Sc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C7H6N6O2S2/c1-2-3-12-6(9-10-11-12)17-7-8-4-5(16-7)13(14)15/h2,4H,1,3H2
InChIKeyTVPZYNRLAYSMIE-UHFFFAOYSA-N
XLogP1.38
TPSA99.63 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.30
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-(1-prop-2-enyltetrazol-5-yl)sulfanyl-1,3-thiazole?
The IUPAC name of 5-nitro-2-(1-prop-2-enyltetrazol-5-yl)sulfanyl-1,3-thiazole (CID 10199312) is 5-nitro-2-(1-prop-2-enyltetrazol-5-yl)sulfanyl-1,3-thiazole.
What is the SMILES notation for 5-nitro-2-(1-prop-2-enyltetrazol-5-yl)sulfanyl-1,3-thiazole?
The canonical SMILES for 5-nitro-2-(1-prop-2-enyltetrazol-5-yl)sulfanyl-1,3-thiazole is C=CCn1nnnc1Sc1ncc([N+](=O)[O-])s1.
What is the InChIKey of 5-nitro-2-(1-prop-2-enyltetrazol-5-yl)sulfanyl-1,3-thiazole?
The InChIKey is TVPZYNRLAYSMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N6O2S2/c1-2-3-12-6(9-10-11-12)17-7-8-4-5(16-7)13(14)15/h2,4H,1,3H2.
What are the key properties of 5-nitro-2-(1-prop-2-enyltetrazol-5-yl)sulfanyl-1,3-thiazole?
5-nitro-2-(1-prop-2-enyltetrazol-5-yl)sulfanyl-1,3-thiazole has a molecular weight of 270.30 g/mol, XLogP of 1.38, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-(1-prop-2-enyltetrazol-5-yl)sulfanyl-1,3-thiazole is sourced from PubChem (CID 10199312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).