(3-chloro-4-ethoxyphenyl)-phenothiazin-10-ylmethanone

C21H16ClNO2S — CID 71517523

IUPAC(3-chloro-4-ethoxyphenyl)-phenothiazin-10-ylmethanone
SMILESCCOc1ccc(C(=O)N2c3ccccc3Sc3ccccc32)cc1Cl
InChIInChI=1S/C21H16ClNO2S/c1-2-25-18-12-11-14(13-15(18)22)21(24)23-16-7-3-5-9-19(16)26-20-10-6-4-8-17(20)23/h3-13H,2H2,1H3
InChIKeyWIMQVWOJZVTSMG-UHFFFAOYSA-N
MW381.88 g/mol
LogP6.18
Rot. Bonds3

About (3-chloro-4-ethoxyphenyl)-phenothiazin-10-ylmethanone

(3-chloro-4-ethoxyphenyl)-phenothiazin-10-ylmethanone (PubChem CID 71517523) has the molecular formula C21H16ClNO2S and a molecular weight of 381.88 g/mol. Its IUPAC name is (3-chloro-4-ethoxyphenyl)-phenothiazin-10-ylmethanone.

Molecular Properties

Compound Name(3-chloro-4-ethoxyphenyl)-phenothiazin-10-ylmethanone
PubChem CID71517523
Molecular FormulaC21H16ClNO2S
Molecular Weight381.88 g/mol
Exact Mass381.06
IUPAC Name(3-chloro-4-ethoxyphenyl)-phenothiazin-10-ylmethanone
SMILESCCOc1ccc(C(=O)N2c3ccccc3Sc3ccccc32)cc1Cl
InChIInChI=1S/C21H16ClNO2S/c1-2-25-18-12-11-14(13-15(18)22)21(24)23-16-7-3-5-9-19(16)26-20-10-6-4-8-17(20)23/h3-13H,2H2,1H3
InChIKeyWIMQVWOJZVTSMG-UHFFFAOYSA-N
XLogP6.18
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.88
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-ethoxyphenyl)-phenothiazin-10-ylmethanone?
The IUPAC name of (3-chloro-4-ethoxyphenyl)-phenothiazin-10-ylmethanone (CID 71517523) is (3-chloro-4-ethoxyphenyl)-phenothiazin-10-ylmethanone.
What is the SMILES notation for (3-chloro-4-ethoxyphenyl)-phenothiazin-10-ylmethanone?
The canonical SMILES for (3-chloro-4-ethoxyphenyl)-phenothiazin-10-ylmethanone is CCOc1ccc(C(=O)N2c3ccccc3Sc3ccccc32)cc1Cl.
What is the InChIKey of (3-chloro-4-ethoxyphenyl)-phenothiazin-10-ylmethanone?
The InChIKey is WIMQVWOJZVTSMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClNO2S/c1-2-25-18-12-11-14(13-15(18)22)21(24)23-16-7-3-5-9-19(16)26-20-10-6-4-8-17(20)23/h3-13H,2H2,1H3.
What are the key properties of (3-chloro-4-ethoxyphenyl)-phenothiazin-10-ylmethanone?
(3-chloro-4-ethoxyphenyl)-phenothiazin-10-ylmethanone has a molecular weight of 381.88 g/mol, XLogP of 6.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-ethoxyphenyl)-phenothiazin-10-ylmethanone is sourced from PubChem (CID 71517523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).