2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-phenothiazin-10-ylethanone

C21H21N5OS2 — CID 1130105

IUPAC2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-phenothiazin-10-ylethanone
SMILESO=C(CSc1nnnn1C1CCCCC1)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C21H21N5OS2/c27-20(14-28-21-22-23-24-26(21)15-8-2-1-3-9-15)25-16-10-4-6-12-18(16)29-19-13-7-5-11-17(19)25/h4-7,10-13,15H,1-3,8-9,14H2
InChIKeyYNQWKKRODBZDDL-UHFFFAOYSA-N
MW423.57 g/mol
LogP5.10
Rot. Bonds4

About 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-phenothiazin-10-ylethanone

2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-phenothiazin-10-ylethanone (PubChem CID 1130105) has the molecular formula C21H21N5OS2 and a molecular weight of 423.57 g/mol. Its IUPAC name is 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-phenothiazin-10-ylethanone.

Molecular Properties

Compound Name2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-phenothiazin-10-ylethanone
PubChem CID1130105
Molecular FormulaC21H21N5OS2
Molecular Weight423.57 g/mol
Exact Mass423.12
IUPAC Name2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-phenothiazin-10-ylethanone
SMILESO=C(CSc1nnnn1C1CCCCC1)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C21H21N5OS2/c27-20(14-28-21-22-23-24-26(21)15-8-2-1-3-9-15)25-16-10-4-6-12-18(16)29-19-13-7-5-11-17(19)25/h4-7,10-13,15H,1-3,8-9,14H2
InChIKeyYNQWKKRODBZDDL-UHFFFAOYSA-N
XLogP5.10
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.57
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1-Methyltetrazol-5-yl)sulfanyl-1-phenothiazin-10-ylethanone
CID 1847573
1-Phenothiazin-10-yl-2-(4H-[1,2,4]triazol-3-ylsulfanyl)-ethanone
CID 736364
1-(2-Chloro-10-phenothiazinyl)-2-[(1-methyl-5-tetrazolyl)thio]ethanone
CID 1205193
2-(1-Ethyl-1H-tetrazol-5-ylsulfanyl)-1-phenothiazin-10-yl-ethanone
CID 1147156
1-Phenothiazin-10-yl-2-(1-phenyltetrazol-5-yl)sulfanylbutan-1-one
CID 2919550
2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-(10H-phenothiazin-10-yl)butan-1-one
CID 3614251
2-(1-Cyclopropyltetrazol-5-yl)sulfanyl-1-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
CID 16294899
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone
CID 16295788
4-[3-(1H-tetrazol-1-yl)propyl]-2H-1,4-benzothiazin-3(4H)-one
CID 72856823
1-(2-chloro-10H-phenothiazin-10-yl)-2-[(1-phenyl-1H-tetrazol-5-yl)sulfanyl]ethanone
CID 1202547
2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-(10H-phenothiazin-10-yl)ethanone
CID 1108486
2-[1-(4-Fluorophenyl)tetrazol-5-yl]sulfanyl-1-phenothiazin-10-ylethanone
CID 1175661

Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-phenothiazin-10-ylethanone?
The IUPAC name of 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-phenothiazin-10-ylethanone (CID 1130105) is 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-phenothiazin-10-ylethanone.
What is the SMILES notation for 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-phenothiazin-10-ylethanone?
The canonical SMILES for 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-phenothiazin-10-ylethanone is O=C(CSc1nnnn1C1CCCCC1)N1c2ccccc2Sc2ccccc21.
What is the InChIKey of 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-phenothiazin-10-ylethanone?
The InChIKey is YNQWKKRODBZDDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5OS2/c27-20(14-28-21-22-23-24-26(21)15-8-2-1-3-9-15)25-16-10-4-6-12-18(16)29-19-13-7-5-11-17(19)25/h4-7,10-13,15H,1-3,8-9,14H2.
What are the key properties of 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-phenothiazin-10-ylethanone?
2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-phenothiazin-10-ylethanone has a molecular weight of 423.57 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-phenothiazin-10-ylethanone is sourced from PubChem (CID 1130105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).