2-(5-chloro-1,3-benzothiazol-2-yl)-3,4-dihydro-2H-1,4-benzoxazine

C15H11ClN2OS — CID 43100553

IUPAC2-(5-chloro-1,3-benzothiazol-2-yl)-3,4-dihydro-2H-1,4-benzoxazine
SMILESClc1ccc2sc(C3CNc4ccccc4O3)nc2c1
InChIInChI=1S/C15H11ClN2OS/c16-9-5-6-14-11(7-9)18-15(20-14)13-8-17-10-3-1-2-4-12(10)19-13/h1-7,13,17H,8H2
InChIKeyHTBVCQNPJQRVHT-UHFFFAOYSA-N
MW302.79 g/mol
LogP4.50
Rot. Bonds1

About 2-(5-chloro-1,3-benzothiazol-2-yl)-3,4-dihydro-2H-1,4-benzoxazine

2-(5-chloro-1,3-benzothiazol-2-yl)-3,4-dihydro-2H-1,4-benzoxazine (PubChem CID 43100553) has the molecular formula C15H11ClN2OS and a molecular weight of 302.79 g/mol. Its IUPAC name is 2-(5-chloro-1,3-benzothiazol-2-yl)-3,4-dihydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name2-(5-chloro-1,3-benzothiazol-2-yl)-3,4-dihydro-2H-1,4-benzoxazine
PubChem CID43100553
Molecular FormulaC15H11ClN2OS
Molecular Weight302.79 g/mol
Exact Mass302.03
IUPAC Name2-(5-chloro-1,3-benzothiazol-2-yl)-3,4-dihydro-2H-1,4-benzoxazine
SMILESClc1ccc2sc(C3CNc4ccccc4O3)nc2c1
InChIInChI=1S/C15H11ClN2OS/c16-9-5-6-14-11(7-9)18-15(20-14)13-8-17-10-3-1-2-4-12(10)19-13/h1-7,13,17H,8H2
InChIKeyHTBVCQNPJQRVHT-UHFFFAOYSA-N
XLogP4.50
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.79
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1,3-benzothiazol-2-yl)-3,4-dihydro-2H-1,4-benzoxazine?
The IUPAC name of 2-(5-chloro-1,3-benzothiazol-2-yl)-3,4-dihydro-2H-1,4-benzoxazine (CID 43100553) is 2-(5-chloro-1,3-benzothiazol-2-yl)-3,4-dihydro-2H-1,4-benzoxazine.
What is the SMILES notation for 2-(5-chloro-1,3-benzothiazol-2-yl)-3,4-dihydro-2H-1,4-benzoxazine?
The canonical SMILES for 2-(5-chloro-1,3-benzothiazol-2-yl)-3,4-dihydro-2H-1,4-benzoxazine is Clc1ccc2sc(C3CNc4ccccc4O3)nc2c1.
What is the InChIKey of 2-(5-chloro-1,3-benzothiazol-2-yl)-3,4-dihydro-2H-1,4-benzoxazine?
The InChIKey is HTBVCQNPJQRVHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2OS/c16-9-5-6-14-11(7-9)18-15(20-14)13-8-17-10-3-1-2-4-12(10)19-13/h1-7,13,17H,8H2.
What are the key properties of 2-(5-chloro-1,3-benzothiazol-2-yl)-3,4-dihydro-2H-1,4-benzoxazine?
2-(5-chloro-1,3-benzothiazol-2-yl)-3,4-dihydro-2H-1,4-benzoxazine has a molecular weight of 302.79 g/mol, XLogP of 4.50, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-1,3-benzothiazol-2-yl)-3,4-dihydro-2H-1,4-benzoxazine is sourced from PubChem (CID 43100553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).