2-[5-(4-methylphenyl)tetrazol-2-yl]-1-phenothiazin-10-ylethanone

C22H17N5OS — CID 38869239

IUPAC2-[5-(4-methylphenyl)tetrazol-2-yl]-1-phenothiazin-10-ylethanone
SMILESCc1ccc(-c2nnn(CC(=O)N3c4ccccc4Sc4ccccc43)n2)cc1
InChIInChI=1S/C22H17N5OS/c1-15-10-12-16(13-11-15)22-23-25-26(24-22)14-21(28)27-17-6-2-4-8-19(17)29-20-9-5-3-7-18(20)27/h2-13H,14H2,1H3
InChIKeyWEORLKOHNVFEQX-UHFFFAOYSA-N
MW399.48 g/mol
LogP4.48
Rot. Bonds3

About 2-[5-(4-methylphenyl)tetrazol-2-yl]-1-phenothiazin-10-ylethanone

2-[5-(4-methylphenyl)tetrazol-2-yl]-1-phenothiazin-10-ylethanone (PubChem CID 38869239) has the molecular formula C22H17N5OS and a molecular weight of 399.48 g/mol. Its IUPAC name is 2-[5-(4-methylphenyl)tetrazol-2-yl]-1-phenothiazin-10-ylethanone.

Molecular Properties

Compound Name2-[5-(4-methylphenyl)tetrazol-2-yl]-1-phenothiazin-10-ylethanone
PubChem CID38869239
Molecular FormulaC22H17N5OS
Molecular Weight399.48 g/mol
Exact Mass399.12
IUPAC Name2-[5-(4-methylphenyl)tetrazol-2-yl]-1-phenothiazin-10-ylethanone
SMILESCc1ccc(-c2nnn(CC(=O)N3c4ccccc4Sc4ccccc43)n2)cc1
InChIInChI=1S/C22H17N5OS/c1-15-10-12-16(13-11-15)22-23-25-26(24-22)14-21(28)27-17-6-2-4-8-19(17)29-20-9-5-3-7-18(20)27/h2-13H,14H2,1H3
InChIKeyWEORLKOHNVFEQX-UHFFFAOYSA-N
XLogP4.48
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-(4-fluorophenyl)tetrazol-2-yl]-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone
CID 1166112
2-[5-(4-methylphenyl)tetrazol-2-yl]acetic acid
CID 701825
(2-oxo-2-phenothiazin-10-ylethyl) 4-(4-methylphenyl)benzoate
CID 23765646
2-[5-(4-methylphenyl)tetrazol-2-yl]-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 9326427
N-methyl-N-(4-methylphenyl)-2-(5-phenyltetrazol-2-yl)acetamide
CID 166719133
1-(4-benzylpiperidin-1-yl)-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone
CID 7465704
2-(5-phenyltetrazol-2-yl)acetic acid
CID 1086563
N-[(Z)-(4-methylphenyl)methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide
CID 7728239
N-(2-iodophenyl)-2-[5-(4-methylphenyl)tetrazol-2-yl]acetamide
CID 1303765
3,3-dimethyl-4-[2-[5-(4-propan-2-ylphenyl)tetrazol-2-yl]acetyl]-1H-quinoxalin-2-one
CID 7489706
2-[5-(4-methylphenyl)tetrazol-2-yl]-1-(2,4,5-trimethylphenyl)ethanone
CID 7712989
N-(methylcarbamoyl)-2-[5-(4-methylphenyl)tetrazol-2-yl]acetamide
CID 7465644

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-methylphenyl)tetrazol-2-yl]-1-phenothiazin-10-ylethanone?
The IUPAC name of 2-[5-(4-methylphenyl)tetrazol-2-yl]-1-phenothiazin-10-ylethanone (CID 38869239) is 2-[5-(4-methylphenyl)tetrazol-2-yl]-1-phenothiazin-10-ylethanone.
What is the SMILES notation for 2-[5-(4-methylphenyl)tetrazol-2-yl]-1-phenothiazin-10-ylethanone?
The canonical SMILES for 2-[5-(4-methylphenyl)tetrazol-2-yl]-1-phenothiazin-10-ylethanone is Cc1ccc(-c2nnn(CC(=O)N3c4ccccc4Sc4ccccc43)n2)cc1.
What is the InChIKey of 2-[5-(4-methylphenyl)tetrazol-2-yl]-1-phenothiazin-10-ylethanone?
The InChIKey is WEORLKOHNVFEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5OS/c1-15-10-12-16(13-11-15)22-23-25-26(24-22)14-21(28)27-17-6-2-4-8-19(17)29-20-9-5-3-7-18(20)27/h2-13H,14H2,1H3.
What are the key properties of 2-[5-(4-methylphenyl)tetrazol-2-yl]-1-phenothiazin-10-ylethanone?
2-[5-(4-methylphenyl)tetrazol-2-yl]-1-phenothiazin-10-ylethanone has a molecular weight of 399.48 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-methylphenyl)tetrazol-2-yl]-1-phenothiazin-10-ylethanone is sourced from PubChem (CID 38869239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).