2-methoxy-5H-naphtho[2,3-c]phenothiazine-8,13-dione

C21H13NO3S — CID 15476449

IUPAC2-methoxy-5H-naphtho[2,3-c]phenothiazine-8,13-dione
SMILESCOc1ccc2[nH]c3ccc4c(=O)c5ccccc5c(=O)c4c3sc2c1
InChIInChI=1S/C21H13NO3S/c1-25-11-6-8-15-17(10-11)26-21-16(22-15)9-7-14-18(21)20(24)13-5-3-2-4-12(13)19(14)23/h2-10,22H,1H3
InChIKeyXWEMPYYKKXMIRK-UHFFFAOYSA-N
MW359.41 g/mol
LogP4.42
Rot. Bonds1

About 2-methoxy-5H-naphtho[2,3-c]phenothiazine-8,13-dione

2-methoxy-5H-naphtho[2,3-c]phenothiazine-8,13-dione (PubChem CID 15476449) has the molecular formula C21H13NO3S and a molecular weight of 359.41 g/mol. Its IUPAC name is 2-methoxy-5H-naphtho[2,3-c]phenothiazine-8,13-dione.

Molecular Properties

Compound Name2-methoxy-5H-naphtho[2,3-c]phenothiazine-8,13-dione
PubChem CID15476449
Molecular FormulaC21H13NO3S
Molecular Weight359.41 g/mol
Exact Mass359.06
IUPAC Name2-methoxy-5H-naphtho[2,3-c]phenothiazine-8,13-dione
SMILESCOc1ccc2[nH]c3ccc4c(=O)c5ccccc5c(=O)c4c3sc2c1
InChIInChI=1S/C21H13NO3S/c1-25-11-6-8-15-17(10-11)26-21-16(22-15)9-7-14-18(21)20(24)13-5-3-2-4-12(13)19(14)23/h2-10,22H,1H3
InChIKeyXWEMPYYKKXMIRK-UHFFFAOYSA-N
XLogP4.42
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-5,12,20,27-tetrone;ethane
CID 90828687
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6-methoxy-12,20-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18-nonaen-21-one
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CID 54757061
6-(9H-carbazol-2-yl)-19-(3,7-dimethoxyphenoxazin-10-yl)pentacyclo[13.9.0.03,13.05,10.018,23]tetracosa-1(15),2,5(10),6,8,11,13,16,18(23),19,21-undecaene-4,24-dione
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ethane;5-methoxy-1,3-dihydrobenzimidazol-2-one
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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5H-naphtho[2,3-c]phenothiazine-8,13-dione?
The IUPAC name of 2-methoxy-5H-naphtho[2,3-c]phenothiazine-8,13-dione (CID 15476449) is 2-methoxy-5H-naphtho[2,3-c]phenothiazine-8,13-dione.
What is the SMILES notation for 2-methoxy-5H-naphtho[2,3-c]phenothiazine-8,13-dione?
The canonical SMILES for 2-methoxy-5H-naphtho[2,3-c]phenothiazine-8,13-dione is COc1ccc2[nH]c3ccc4c(=O)c5ccccc5c(=O)c4c3sc2c1.
What is the InChIKey of 2-methoxy-5H-naphtho[2,3-c]phenothiazine-8,13-dione?
The InChIKey is XWEMPYYKKXMIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13NO3S/c1-25-11-6-8-15-17(10-11)26-21-16(22-15)9-7-14-18(21)20(24)13-5-3-2-4-12(13)19(14)23/h2-10,22H,1H3.
What are the key properties of 2-methoxy-5H-naphtho[2,3-c]phenothiazine-8,13-dione?
2-methoxy-5H-naphtho[2,3-c]phenothiazine-8,13-dione has a molecular weight of 359.41 g/mol, XLogP of 4.42, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5H-naphtho[2,3-c]phenothiazine-8,13-dione is sourced from PubChem (CID 15476449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).