1-(2-chlorophenothiazin-10-yl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone

C21H14ClN5OS2 — CID 1202547

IUPAC1-(2-chlorophenothiazin-10-yl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone
SMILESO=C(CSc1nnnn1-c1ccccc1)N1c2ccccc2Sc2ccc(Cl)cc21
InChIInChI=1S/C21H14ClN5OS2/c22-14-10-11-19-17(12-14)26(16-8-4-5-9-18(16)30-19)20(28)13-29-21-23-24-25-27(21)15-6-2-1-3-7-15/h1-12H,13H2
InChIKeyTUIDTZDGEJNABD-UHFFFAOYSA-N
MW451.96 g/mol
LogP5.24
Rot. Bonds4

About 1-(2-chlorophenothiazin-10-yl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone

1-(2-chlorophenothiazin-10-yl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone (PubChem CID 1202547) has the molecular formula C21H14ClN5OS2 and a molecular weight of 451.96 g/mol. Its IUPAC name is 1-(2-chlorophenothiazin-10-yl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(2-chlorophenothiazin-10-yl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone
PubChem CID1202547
Molecular FormulaC21H14ClN5OS2
Molecular Weight451.96 g/mol
Exact Mass451.03
IUPAC Name1-(2-chlorophenothiazin-10-yl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone
SMILESO=C(CSc1nnnn1-c1ccccc1)N1c2ccccc2Sc2ccc(Cl)cc21
InChIInChI=1S/C21H14ClN5OS2/c22-14-10-11-19-17(12-14)26(16-8-4-5-9-18(16)30-19)20(28)13-29-21-23-24-25-27(21)15-6-2-1-3-7-15/h1-12H,13H2
InChIKeyTUIDTZDGEJNABD-UHFFFAOYSA-N
XLogP5.24
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.96
LogP ≤ 55.24
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
1-(2-Chloro-10-phenothiazinyl)-2-[(1-methyl-5-tetrazolyl)thio]ethanone
CID 1205193
1-(2-Chlorophenothiazin-10-yl)-2-[1-(2-fluorophenyl)tetrazol-5-yl]sulfanylethanone
CID 1044380
1-(2-chloro-10H-phenothiazin-10-yl)-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 1160651
1-Phenothiazin-10-yl-2-(1-phenyltetrazol-5-yl)sulfanylbutan-1-one
CID 2919550
2-{[1-(4-chlorophenyl)-1H-tetrazol-5-yl]sulfanyl}-1-[2-(trifluoromethyl)-10H-phenothiazin-10-yl]ethanone
CID 1826813
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2-chloro-10H-phenothiazin-10-yl)ethanone
CID 1826083
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
2-[[4-Amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-chlorophenothiazin-10-yl)ethanone
CID 24359090
1-Phenothiazin-10-yl-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 1119537
N-(2-chlorophenyl)-2-({1-[2-(methylsulfanyl)phenyl]-1H-tetrazol-5-yl}sulfanyl)acetamide
CID 1520501

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenothiazin-10-yl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone?
The IUPAC name of 1-(2-chlorophenothiazin-10-yl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone (CID 1202547) is 1-(2-chlorophenothiazin-10-yl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone.
What is the SMILES notation for 1-(2-chlorophenothiazin-10-yl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone?
The canonical SMILES for 1-(2-chlorophenothiazin-10-yl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone is O=C(CSc1nnnn1-c1ccccc1)N1c2ccccc2Sc2ccc(Cl)cc21.
What is the InChIKey of 1-(2-chlorophenothiazin-10-yl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone?
The InChIKey is TUIDTZDGEJNABD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClN5OS2/c22-14-10-11-19-17(12-14)26(16-8-4-5-9-18(16)30-19)20(28)13-29-21-23-24-25-27(21)15-6-2-1-3-7-15/h1-12H,13H2.
What are the key properties of 1-(2-chlorophenothiazin-10-yl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone?
1-(2-chlorophenothiazin-10-yl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone has a molecular weight of 451.96 g/mol, XLogP of 5.24, 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-phenyltetrazol-5-yl)sulfanylethanone is sourced from PubChem (CID 1202547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).