5-nitro-2-[1-(4-phenoxyphenyl)tetrazol-5-yl]sulfanyl-1,3-thiazole

C16H10N6O3S2 — CID 18708122

IUPAC5-nitro-2-[1-(4-phenoxyphenyl)tetrazol-5-yl]sulfanyl-1,3-thiazole
SMILESO=[N+]([O-])c1cnc(Sc2nnnn2-c2ccc(Oc3ccccc3)cc2)s1
InChIInChI=1S/C16H10N6O3S2/c23-22(24)14-10-17-16(26-14)27-15-18-19-20-21(15)11-6-8-13(9-7-11)25-12-4-2-1-3-5-12/h1-10H
InChIKeyMZNPHWRQLDQNNZ-UHFFFAOYSA-N
MW398.43 g/mol
LogP3.97
Rot. Bonds6

About 5-nitro-2-[1-(4-phenoxyphenyl)tetrazol-5-yl]sulfanyl-1,3-thiazole

5-nitro-2-[1-(4-phenoxyphenyl)tetrazol-5-yl]sulfanyl-1,3-thiazole (PubChem CID 18708122) has the molecular formula C16H10N6O3S2 and a molecular weight of 398.43 g/mol. Its IUPAC name is 5-nitro-2-[1-(4-phenoxyphenyl)tetrazol-5-yl]sulfanyl-1,3-thiazole.

Molecular Properties

Compound Name5-nitro-2-[1-(4-phenoxyphenyl)tetrazol-5-yl]sulfanyl-1,3-thiazole
PubChem CID18708122
Molecular FormulaC16H10N6O3S2
Molecular Weight398.43 g/mol
Exact Mass398.03
IUPAC Name5-nitro-2-[1-(4-phenoxyphenyl)tetrazol-5-yl]sulfanyl-1,3-thiazole
SMILESO=[N+]([O-])c1cnc(Sc2nnnn2-c2ccc(Oc3ccccc3)cc2)s1
InChIInChI=1S/C16H10N6O3S2/c23-22(24)14-10-17-16(26-14)27-15-18-19-20-21(15)11-6-8-13(9-7-11)25-12-4-2-1-3-5-12/h1-10H
InChIKeyMZNPHWRQLDQNNZ-UHFFFAOYSA-N
XLogP3.97
TPSA108.86 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', '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-(4-phenoxyphenyl)tetrazol-5-yl]sulfanyl-1,3-thiazole?
The IUPAC name of 5-nitro-2-[1-(4-phenoxyphenyl)tetrazol-5-yl]sulfanyl-1,3-thiazole (CID 18708122) is 5-nitro-2-[1-(4-phenoxyphenyl)tetrazol-5-yl]sulfanyl-1,3-thiazole.
What is the SMILES notation for 5-nitro-2-[1-(4-phenoxyphenyl)tetrazol-5-yl]sulfanyl-1,3-thiazole?
The canonical SMILES for 5-nitro-2-[1-(4-phenoxyphenyl)tetrazol-5-yl]sulfanyl-1,3-thiazole is O=[N+]([O-])c1cnc(Sc2nnnn2-c2ccc(Oc3ccccc3)cc2)s1.
What is the InChIKey of 5-nitro-2-[1-(4-phenoxyphenyl)tetrazol-5-yl]sulfanyl-1,3-thiazole?
The InChIKey is MZNPHWRQLDQNNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N6O3S2/c23-22(24)14-10-17-16(26-14)27-15-18-19-20-21(15)11-6-8-13(9-7-11)25-12-4-2-1-3-5-12/h1-10H.
What are the key properties of 5-nitro-2-[1-(4-phenoxyphenyl)tetrazol-5-yl]sulfanyl-1,3-thiazole?
5-nitro-2-[1-(4-phenoxyphenyl)tetrazol-5-yl]sulfanyl-1,3-thiazole has a molecular weight of 398.43 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-[1-(4-phenoxyphenyl)tetrazol-5-yl]sulfanyl-1,3-thiazole is sourced from PubChem (CID 18708122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).