(2S)-1-phenothiazin-10-yl-2-(1-phenyltetrazol-5-yl)sulfanylbutan-1-one

C23H19N5OS2 — CID 1325077

IUPAC(2S)-1-phenothiazin-10-yl-2-(1-phenyltetrazol-5-yl)sulfanylbutan-1-one
SMILESCC[C@H](Sc1nnnn1-c1ccccc1)C(=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C23H19N5OS2/c1-2-19(31-23-24-25-26-28(23)16-10-4-3-5-11-16)22(29)27-17-12-6-8-14-20(17)30-21-15-9-7-13-18(21)27/h3-15,19H,2H2,1H3/t19-/m0/s1
InChIKeyPXWFZIYZXQMZEY-IBGZPJMESA-N
MW445.57 g/mol
LogP5.36
Rot. Bonds5

About (2S)-1-phenothiazin-10-yl-2-(1-phenyltetrazol-5-yl)sulfanylbutan-1-one

(2S)-1-phenothiazin-10-yl-2-(1-phenyltetrazol-5-yl)sulfanylbutan-1-one (PubChem CID 1325077) has the molecular formula C23H19N5OS2 and a molecular weight of 445.57 g/mol. Its IUPAC name is (2S)-1-phenothiazin-10-yl-2-(1-phenyltetrazol-5-yl)sulfanylbutan-1-one.

Molecular Properties

Compound Name(2S)-1-phenothiazin-10-yl-2-(1-phenyltetrazol-5-yl)sulfanylbutan-1-one
PubChem CID1325077
Molecular FormulaC23H19N5OS2
Molecular Weight445.57 g/mol
Exact Mass445.10
IUPAC Name(2S)-1-phenothiazin-10-yl-2-(1-phenyltetrazol-5-yl)sulfanylbutan-1-one
SMILESCC[C@H](Sc1nnnn1-c1ccccc1)C(=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C23H19N5OS2/c1-2-19(31-23-24-25-26-28(23)16-10-4-3-5-11-16)22(29)27-17-12-6-8-14-20(17)30-21-15-9-7-13-18(21)27/h3-15,19H,2H2,1H3/t19-/m0/s1
InChIKeyPXWFZIYZXQMZEY-IBGZPJMESA-N
XLogP5.36
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.57
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1-Cyclohexyltetrazol-5-yl)sulfanyl-1-phenothiazin-10-ylethanone
CID 1130105
N-[2-(Methylsulfanyl)phenyl]-2-({1-[2-(methylsulfanyl)phenyl]-1H-tetrazol-5-yl}sulfanyl)acetamide
CID 1006914
2-(1-Methyltetrazol-5-yl)sulfanyl-1-phenothiazin-10-ylethanone
CID 1847573
2-(1-Ethyl-1H-tetrazol-5-ylsulfanyl)-1-phenothiazin-10-yl-ethanone
CID 1147156
1-(2-Chlorophenothiazin-10-yl)-2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylethanone
CID 1044380
N,N-diphenyl-2-[(1-phenyl-1H-tetrazol-5-yl)sulfanyl]acetamide
CID 2917478
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-(2-fluorophenyl)-1H-tetrazol-5-yl]thio}-N-[2-(methylthio)phenyl]acetamide
CID 2211946
1-(2-chloro-10H-phenothiazin-10-yl)-2-[(1-phenyl-1H-tetrazol-5-yl)sulfanyl]ethanone
CID 1202547
2-[1-(4-Fluorophenyl)tetrazol-5-yl]sulfanyl-1-phenothiazin-10-ylethanone
CID 1175661
2-[1-(2-Fluorophenyl)tetrazol-5-yl]sulfanyl-1-phenothiazin-10-ylethanone
CID 1440801

Frequently Asked Questions

What is the IUPAC name of (2S)-1-phenothiazin-10-yl-2-(1-phenyltetrazol-5-yl)sulfanylbutan-1-one?
The IUPAC name of (2S)-1-phenothiazin-10-yl-2-(1-phenyltetrazol-5-yl)sulfanylbutan-1-one (CID 1325077) is (2S)-1-phenothiazin-10-yl-2-(1-phenyltetrazol-5-yl)sulfanylbutan-1-one.
What is the SMILES notation for (2S)-1-phenothiazin-10-yl-2-(1-phenyltetrazol-5-yl)sulfanylbutan-1-one?
The canonical SMILES for (2S)-1-phenothiazin-10-yl-2-(1-phenyltetrazol-5-yl)sulfanylbutan-1-one is CC[C@H](Sc1nnnn1-c1ccccc1)C(=O)N1c2ccccc2Sc2ccccc21.
What is the InChIKey of (2S)-1-phenothiazin-10-yl-2-(1-phenyltetrazol-5-yl)sulfanylbutan-1-one?
The InChIKey is PXWFZIYZXQMZEY-IBGZPJMESA-N. The full InChI is InChI=1S/C23H19N5OS2/c1-2-19(31-23-24-25-26-28(23)16-10-4-3-5-11-16)22(29)27-17-12-6-8-14-20(17)30-21-15-9-7-13-18(21)27/h3-15,19H,2H2,1H3/t19-/m0/s1.
What are the key properties of (2S)-1-phenothiazin-10-yl-2-(1-phenyltetrazol-5-yl)sulfanylbutan-1-one?
(2S)-1-phenothiazin-10-yl-2-(1-phenyltetrazol-5-yl)sulfanylbutan-1-one has a molecular weight of 445.57 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-phenothiazin-10-yl-2-(1-phenyltetrazol-5-yl)sulfanylbutan-1-one is sourced from PubChem (CID 1325077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).