[(4-chlorophenyl)-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]imino-(4-methoxyphenyl)-methyl-oxo-λ6-sulfane

C23H22ClN5O3S — CID 166449190

IUPAC[(4-chlorophenyl)-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]imino-(4-methoxyphenyl)-methyl-oxo-λ6-sulfane
SMILESCOc1ccc(-n2nnnc2C(N=S(C)(=O)c2ccc(OC)cc2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H22ClN5O3S/c1-31-19-10-8-18(9-11-19)29-23(25-27-28-29)22(16-4-6-17(24)7-5-16)26-33(3,30)21-14-12-20(32-2)13-15-21/h4-15,22H,1-3H3
InChIKeyNEJGULMHYXCNFJ-UHFFFAOYSA-N
MW483.98 g/mol
LogP4.58
Rot. Bonds7

About [(4-chlorophenyl)-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]imino-(4-methoxyphenyl)-methyl-oxo-λ6-sulfane

[(4-chlorophenyl)-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]imino-(4-methoxyphenyl)-methyl-oxo-λ6-sulfane (PubChem CID 166449190) has the molecular formula C23H22ClN5O3S and a molecular weight of 483.98 g/mol. Its IUPAC name is [(4-chlorophenyl)-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]imino-(4-methoxyphenyl)-methyl-oxo-λ6-sulfane.

Molecular Properties

Compound Name[(4-chlorophenyl)-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]imino-(4-methoxyphenyl)-methyl-oxo-λ6-sulfane
PubChem CID166449190
Molecular FormulaC23H22ClN5O3S
Molecular Weight483.98 g/mol
Exact Mass483.11
IUPAC Name[(4-chlorophenyl)-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]imino-(4-methoxyphenyl)-methyl-oxo-λ6-sulfane
SMILESCOc1ccc(-n2nnnc2C(N=S(C)(=O)c2ccc(OC)cc2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H22ClN5O3S/c1-31-19-10-8-18(9-11-19)29-23(25-27-28-29)22(16-4-6-17(24)7-5-16)26-33(3,30)21-14-12-20(32-2)13-15-21/h4-15,22H,1-3H3
InChIKeyNEJGULMHYXCNFJ-UHFFFAOYSA-N
XLogP4.58
TPSA91.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.98
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(4-chlorophenyl)-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]imino-(4-methoxyphenyl)-methyl-oxo-λ6-sulfane?
The IUPAC name of [(4-chlorophenyl)-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]imino-(4-methoxyphenyl)-methyl-oxo-λ6-sulfane (CID 166449190) is [(4-chlorophenyl)-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]imino-(4-methoxyphenyl)-methyl-oxo-λ6-sulfane.
What is the SMILES notation for [(4-chlorophenyl)-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]imino-(4-methoxyphenyl)-methyl-oxo-λ6-sulfane?
The canonical SMILES for [(4-chlorophenyl)-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]imino-(4-methoxyphenyl)-methyl-oxo-λ6-sulfane is COc1ccc(-n2nnnc2C(N=S(C)(=O)c2ccc(OC)cc2)c2ccc(Cl)cc2)cc1.
What is the InChIKey of [(4-chlorophenyl)-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]imino-(4-methoxyphenyl)-methyl-oxo-λ6-sulfane?
The InChIKey is NEJGULMHYXCNFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O3S/c1-31-19-10-8-18(9-11-19)29-23(25-27-28-29)22(16-4-6-17(24)7-5-16)26-33(3,30)21-14-12-20(32-2)13-15-21/h4-15,22H,1-3H3.
What are the key properties of [(4-chlorophenyl)-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]imino-(4-methoxyphenyl)-methyl-oxo-λ6-sulfane?
[(4-chlorophenyl)-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]imino-(4-methoxyphenyl)-methyl-oxo-λ6-sulfane has a molecular weight of 483.98 g/mol, XLogP of 4.58, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-chlorophenyl)-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]imino-(4-methoxyphenyl)-methyl-oxo-λ6-sulfane is sourced from PubChem (CID 166449190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).