1-(4a,10a-dihydrophenothiazin-10-yl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone

C21H17N5OS2 — CID 2979518

IUPAC1-(4a,10a-dihydrophenothiazin-10-yl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone
SMILESO=C(CSc1nnnn1-c1ccccc1)N1c2ccccc2SC2C=CC=CC21
InChIInChI=1S/C21H17N5OS2/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/h1-13,16,18H,14H2
InChIKeyJWGHNFVMQIHJCA-UHFFFAOYSA-N
MW419.54 g/mol
LogP3.76
Rot. Bonds4

About 1-(4a,10a-dihydrophenothiazin-10-yl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone

1-(4a,10a-dihydrophenothiazin-10-yl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone (PubChem CID 2979518) has the molecular formula C21H17N5OS2 and a molecular weight of 419.54 g/mol. Its IUPAC name is 1-(4a,10a-dihydrophenothiazin-10-yl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(4a,10a-dihydrophenothiazin-10-yl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone
PubChem CID2979518
Molecular FormulaC21H17N5OS2
Molecular Weight419.54 g/mol
Exact Mass419.09
IUPAC Name1-(4a,10a-dihydrophenothiazin-10-yl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone
SMILESO=C(CSc1nnnn1-c1ccccc1)N1c2ccccc2SC2C=CC=CC21
InChIInChI=1S/C21H17N5OS2/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/h1-13,16,18H,14H2
InChIKeyJWGHNFVMQIHJCA-UHFFFAOYSA-N
XLogP3.76
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.54
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4a,10a-dihydrophenothiazin-10-yl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone?
The IUPAC name of 1-(4a,10a-dihydrophenothiazin-10-yl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone (CID 2979518) is 1-(4a,10a-dihydrophenothiazin-10-yl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone.
What is the SMILES notation for 1-(4a,10a-dihydrophenothiazin-10-yl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone?
The canonical SMILES for 1-(4a,10a-dihydrophenothiazin-10-yl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone is O=C(CSc1nnnn1-c1ccccc1)N1c2ccccc2SC2C=CC=CC21.
What is the InChIKey of 1-(4a,10a-dihydrophenothiazin-10-yl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone?
The InChIKey is JWGHNFVMQIHJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5OS2/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/h1-13,16,18H,14H2.
What are the key properties of 1-(4a,10a-dihydrophenothiazin-10-yl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone?
1-(4a,10a-dihydrophenothiazin-10-yl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone has a molecular weight of 419.54 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4a,10a-dihydrophenothiazin-10-yl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone is sourced from PubChem (CID 2979518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).