1-(2-chlorophenothiazin-10-yl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylethanone

C23H18ClN5OS2 — CID 1045900

IUPAC1-(2-chlorophenothiazin-10-yl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
SMILESCc1ccc(-n2nnnc2SCC(=O)N2c3ccccc3Sc3ccc(Cl)cc32)cc1C
InChIInChI=1S/C23H18ClN5OS2/c1-14-7-9-17(11-15(14)2)29-23(25-26-27-29)31-13-22(30)28-18-5-3-4-6-20(18)32-21-10-8-16(24)12-19(21)28/h3-12H,13H2,1-2H3
InChIKeyOBBNYBPAXVZLJZ-UHFFFAOYSA-N
MW480.02 g/mol
LogP5.85
Rot. Bonds4

About 1-(2-chlorophenothiazin-10-yl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylethanone

1-(2-chlorophenothiazin-10-yl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylethanone (PubChem CID 1045900) has the molecular formula C23H18ClN5OS2 and a molecular weight of 480.02 g/mol. Its IUPAC name is 1-(2-chlorophenothiazin-10-yl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(2-chlorophenothiazin-10-yl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
PubChem CID1045900
Molecular FormulaC23H18ClN5OS2
Molecular Weight480.02 g/mol
Exact Mass479.06
IUPAC Name1-(2-chlorophenothiazin-10-yl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
SMILESCc1ccc(-n2nnnc2SCC(=O)N2c3ccccc3Sc3ccc(Cl)cc32)cc1C
InChIInChI=1S/C23H18ClN5OS2/c1-14-7-9-17(11-15(14)2)29-23(25-26-27-29)31-13-22(30)28-18-5-3-4-6-20(18)32-21-10-8-16(24)12-19(21)28/h3-12H,13H2,1-2H3
InChIKeyOBBNYBPAXVZLJZ-UHFFFAOYSA-N
XLogP5.85
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.02
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenothiazin-10-yl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylethanone?
The IUPAC name of 1-(2-chlorophenothiazin-10-yl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylethanone (CID 1045900) is 1-(2-chlorophenothiazin-10-yl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylethanone.
What is the SMILES notation for 1-(2-chlorophenothiazin-10-yl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylethanone?
The canonical SMILES for 1-(2-chlorophenothiazin-10-yl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylethanone is Cc1ccc(-n2nnnc2SCC(=O)N2c3ccccc3Sc3ccc(Cl)cc32)cc1C.
What is the InChIKey of 1-(2-chlorophenothiazin-10-yl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylethanone?
The InChIKey is OBBNYBPAXVZLJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN5OS2/c1-14-7-9-17(11-15(14)2)29-23(25-26-27-29)31-13-22(30)28-18-5-3-4-6-20(18)32-21-10-8-16(24)12-19(21)28/h3-12H,13H2,1-2H3.
What are the key properties of 1-(2-chlorophenothiazin-10-yl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylethanone?
1-(2-chlorophenothiazin-10-yl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylethanone has a molecular weight of 480.02 g/mol, XLogP of 5.85, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenothiazin-10-yl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylethanone is sourced from PubChem (CID 1045900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).