1-(2-chlorophenothiazin-10-yl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylethanone

C21H13Cl2N5OS2 — CID 1045230

IUPAC1-(2-chlorophenothiazin-10-yl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylethanone
SMILESO=C(CSc1nnnn1-c1ccc(Cl)cc1)N1c2ccccc2Sc2ccc(Cl)cc21
InChIInChI=1S/C21H13Cl2N5OS2/c22-13-5-8-15(9-6-13)28-21(24-25-26-28)30-12-20(29)27-16-3-1-2-4-18(16)31-19-10-7-14(23)11-17(19)27/h1-11H,12H2
InChIKeyLXJZQHQRBPBLOQ-UHFFFAOYSA-N
MW486.41 g/mol
LogP5.89
Rot. Bonds4

About 1-(2-chlorophenothiazin-10-yl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylethanone

1-(2-chlorophenothiazin-10-yl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylethanone (PubChem CID 1045230) has the molecular formula C21H13Cl2N5OS2 and a molecular weight of 486.41 g/mol. Its IUPAC name is 1-(2-chlorophenothiazin-10-yl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(2-chlorophenothiazin-10-yl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylethanone
PubChem CID1045230
Molecular FormulaC21H13Cl2N5OS2
Molecular Weight486.41 g/mol
Exact Mass484.99
IUPAC Name1-(2-chlorophenothiazin-10-yl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylethanone
SMILESO=C(CSc1nnnn1-c1ccc(Cl)cc1)N1c2ccccc2Sc2ccc(Cl)cc21
InChIInChI=1S/C21H13Cl2N5OS2/c22-13-5-8-15(9-6-13)28-21(24-25-26-28)30-12-20(29)27-16-3-1-2-4-18(16)31-19-10-7-14(23)11-17(19)27/h1-11H,12H2
InChIKeyLXJZQHQRBPBLOQ-UHFFFAOYSA-N
XLogP5.89
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.41
LogP ≤ 55.89
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-(4-chlorophenyl)tetrazol-5-yl]sulfanylethanone?
The IUPAC name of 1-(2-chlorophenothiazin-10-yl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylethanone (CID 1045230) is 1-(2-chlorophenothiazin-10-yl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylethanone.
What is the SMILES notation for 1-(2-chlorophenothiazin-10-yl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylethanone?
The canonical SMILES for 1-(2-chlorophenothiazin-10-yl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylethanone is O=C(CSc1nnnn1-c1ccc(Cl)cc1)N1c2ccccc2Sc2ccc(Cl)cc21.
What is the InChIKey of 1-(2-chlorophenothiazin-10-yl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylethanone?
The InChIKey is LXJZQHQRBPBLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2N5OS2/c22-13-5-8-15(9-6-13)28-21(24-25-26-28)30-12-20(29)27-16-3-1-2-4-18(16)31-19-10-7-14(23)11-17(19)27/h1-11H,12H2.
What are the key properties of 1-(2-chlorophenothiazin-10-yl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylethanone?
1-(2-chlorophenothiazin-10-yl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylethanone has a molecular weight of 486.41 g/mol, XLogP of 5.89, 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-(4-chlorophenyl)tetrazol-5-yl]sulfanylethanone is sourced from PubChem (CID 1045230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).