10-[(4-bromophenyl)methyl]pyrido[3,2-b][1,4]benzothiazine

C18H13BrN2S — CID 3813762

IUPAC10-[(4-bromophenyl)methyl]pyrido[3,2-b][1,4]benzothiazine
SMILESBrc1ccc(CN2c3ccccc3Sc3cccnc32)cc1
InChIInChI=1S/C18H13BrN2S/c19-14-9-7-13(8-10-14)12-21-15-4-1-2-5-16(15)22-17-6-3-11-20-18(17)21/h1-11H,12H2
InChIKeyJVWSDOFOOLESEA-UHFFFAOYSA-N
MW369.29 g/mol
LogP5.65
Rot. Bonds2

About 10-[(4-bromophenyl)methyl]pyrido[3,2-b][1,4]benzothiazine

10-[(4-bromophenyl)methyl]pyrido[3,2-b][1,4]benzothiazine (PubChem CID 3813762) has the molecular formula C18H13BrN2S and a molecular weight of 369.29 g/mol. Its IUPAC name is 10-[(4-bromophenyl)methyl]pyrido[3,2-b][1,4]benzothiazine.

Molecular Properties

Compound Name10-[(4-bromophenyl)methyl]pyrido[3,2-b][1,4]benzothiazine
PubChem CID3813762
Molecular FormulaC18H13BrN2S
Molecular Weight369.29 g/mol
Exact Mass368.00
IUPAC Name10-[(4-bromophenyl)methyl]pyrido[3,2-b][1,4]benzothiazine
SMILESBrc1ccc(CN2c3ccccc3Sc3cccnc32)cc1
InChIInChI=1S/C18H13BrN2S/c19-14-9-7-13(8-10-14)12-21-15-4-1-2-5-16(15)22-17-6-3-11-20-18(17)21/h1-11H,12H2
InChIKeyJVWSDOFOOLESEA-UHFFFAOYSA-N
XLogP5.65
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.29
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 10-[(4-bromophenyl)methyl]pyrido[3,2-b][1,4]benzothiazine?
The IUPAC name of 10-[(4-bromophenyl)methyl]pyrido[3,2-b][1,4]benzothiazine (CID 3813762) is 10-[(4-bromophenyl)methyl]pyrido[3,2-b][1,4]benzothiazine.
What is the SMILES notation for 10-[(4-bromophenyl)methyl]pyrido[3,2-b][1,4]benzothiazine?
The canonical SMILES for 10-[(4-bromophenyl)methyl]pyrido[3,2-b][1,4]benzothiazine is Brc1ccc(CN2c3ccccc3Sc3cccnc32)cc1.
What is the InChIKey of 10-[(4-bromophenyl)methyl]pyrido[3,2-b][1,4]benzothiazine?
The InChIKey is JVWSDOFOOLESEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrN2S/c19-14-9-7-13(8-10-14)12-21-15-4-1-2-5-16(15)22-17-6-3-11-20-18(17)21/h1-11H,12H2.
What are the key properties of 10-[(4-bromophenyl)methyl]pyrido[3,2-b][1,4]benzothiazine?
10-[(4-bromophenyl)methyl]pyrido[3,2-b][1,4]benzothiazine has a molecular weight of 369.29 g/mol, XLogP of 5.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(4-bromophenyl)methyl]pyrido[3,2-b][1,4]benzothiazine is sourced from PubChem (CID 3813762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).