2-[5-(4-chlorophenyl)-3-(4-nitrophenyl)-1H-tetrazol-2-yl]-1,3-benzothiazole

C20H13ClN6O2S — CID 19784976

IUPAC2-[5-(4-chlorophenyl)-3-(4-nitrophenyl)-1H-tetrazol-2-yl]-1,3-benzothiazole
SMILESO=[N+]([O-])c1ccc(N2N=C(c3ccc(Cl)cc3)NN2c2nc3ccccc3s2)cc1
InChIInChI=1S/C20H13ClN6O2S/c21-14-7-5-13(6-8-14)19-23-25(15-9-11-16(12-10-15)27(28)29)26(24-19)20-22-17-3-1-2-4-18(17)30-20/h1-12H,(H,23,24)
InChIKeyFQYLAHZWZVBJMI-UHFFFAOYSA-N
MW436.88 g/mol
LogP4.97
Rot. Bonds4

About 2-[5-(4-chlorophenyl)-3-(4-nitrophenyl)-1H-tetrazol-2-yl]-1,3-benzothiazole

2-[5-(4-chlorophenyl)-3-(4-nitrophenyl)-1H-tetrazol-2-yl]-1,3-benzothiazole (PubChem CID 19784976) has the molecular formula C20H13ClN6O2S and a molecular weight of 436.88 g/mol. Its IUPAC name is 2-[5-(4-chlorophenyl)-3-(4-nitrophenyl)-1H-tetrazol-2-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[5-(4-chlorophenyl)-3-(4-nitrophenyl)-1H-tetrazol-2-yl]-1,3-benzothiazole
PubChem CID19784976
Molecular FormulaC20H13ClN6O2S
Molecular Weight436.88 g/mol
Exact Mass436.05
IUPAC Name2-[5-(4-chlorophenyl)-3-(4-nitrophenyl)-1H-tetrazol-2-yl]-1,3-benzothiazole
SMILESO=[N+]([O-])c1ccc(N2N=C(c3ccc(Cl)cc3)NN2c2nc3ccccc3s2)cc1
InChIInChI=1S/C20H13ClN6O2S/c21-14-7-5-13(6-8-14)19-23-25(15-9-11-16(12-10-15)27(28)29)26(24-19)20-22-17-3-1-2-4-18(17)30-20/h1-12H,(H,23,24)
InChIKeyFQYLAHZWZVBJMI-UHFFFAOYSA-N
XLogP4.97
TPSA86.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.88
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[3-(4-methylphenyl)-5-phenyl-1H-tetrazol-2-yl]-1,3-benzothiazole;hydrobromide
CID 173437107
2-(1-benzothiophen-2-yl)-3-(4-nitrophenyl)-5-phenyl-1H-tetrazole;hydrobromide
CID 173024149
2-(4-nitrophenyl)-3,5-diphenyl-1H-tetrazole;hydrochloride
CID 171375760
3-(4-iodophenyl)-2-(4-nitrophenyl)-5-phenyl-1H-tetrazole
CID 135518352
2-(2,4-dinitrophenyl)-3,5-diphenyl-1H-tetrazole
CID 88842181
5-(4-bromophenyl)-3-phenyl-2-(2,4,6-trinitrophenyl)-1H-tetrazole;hydrochloride
CID 173444972
2-[4-(3-nitrophenyl)piperazin-1-yl]-1,3-benzothiazole
CID 71891864
3-(4-chlorophenyl)-2-(4-nitrophenyl)thiochromeno[2,3-d]pyrimidine-4,5-dione
CID 2036503
1-[4-[2-(2-chloro-5-nitrophenyl)-5-(3-nitrophenyl)-1H-tetrazol-3-yl]phenyl]ethanone
CID 88844702
5-(2,4-dinitrophenyl)-2,3-diphenyl-1H-tetrazole
CID 19772917
2-[3-(4-nitrophenyl)-5-phenyl-1H-tetrazol-2-yl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid
CID 87582799
2-[4-(3-chlorophenyl)piperazin-1-yl]-6-nitro-1,3-benzothiazole
CID 56553475

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chlorophenyl)-3-(4-nitrophenyl)-1H-tetrazol-2-yl]-1,3-benzothiazole?
The IUPAC name of 2-[5-(4-chlorophenyl)-3-(4-nitrophenyl)-1H-tetrazol-2-yl]-1,3-benzothiazole (CID 19784976) is 2-[5-(4-chlorophenyl)-3-(4-nitrophenyl)-1H-tetrazol-2-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[5-(4-chlorophenyl)-3-(4-nitrophenyl)-1H-tetrazol-2-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[5-(4-chlorophenyl)-3-(4-nitrophenyl)-1H-tetrazol-2-yl]-1,3-benzothiazole is O=[N+]([O-])c1ccc(N2N=C(c3ccc(Cl)cc3)NN2c2nc3ccccc3s2)cc1.
What is the InChIKey of 2-[5-(4-chlorophenyl)-3-(4-nitrophenyl)-1H-tetrazol-2-yl]-1,3-benzothiazole?
The InChIKey is FQYLAHZWZVBJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClN6O2S/c21-14-7-5-13(6-8-14)19-23-25(15-9-11-16(12-10-15)27(28)29)26(24-19)20-22-17-3-1-2-4-18(17)30-20/h1-12H,(H,23,24).
What are the key properties of 2-[5-(4-chlorophenyl)-3-(4-nitrophenyl)-1H-tetrazol-2-yl]-1,3-benzothiazole?
2-[5-(4-chlorophenyl)-3-(4-nitrophenyl)-1H-tetrazol-2-yl]-1,3-benzothiazole has a molecular weight of 436.88 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chlorophenyl)-3-(4-nitrophenyl)-1H-tetrazol-2-yl]-1,3-benzothiazole is sourced from PubChem (CID 19784976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).