6-(1,3-benzothiazol-2-yl)-3,10-dibromo-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazine

C22H11Br2FN2OS — CID 90292334

IUPAC6-(1,3-benzothiazol-2-yl)-3,10-dibromo-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazine
SMILESFc1cc(Br)cc2c1-c1cc3cc(Br)ccc3n1C(c1nc3ccccc3s1)O2
InChIInChI=1S/C22H11Br2FN2OS/c23-12-5-6-16-11(7-12)8-17-20-14(25)9-13(24)10-18(20)28-22(27(16)17)21-26-15-3-1-2-4-19(15)29-21/h1-10,22H
InChIKeyPRWKXIGDCKYKMI-UHFFFAOYSA-N
MW530.22 g/mol
LogP7.52
Rot. Bonds1

About 6-(1,3-benzothiazol-2-yl)-3,10-dibromo-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazine

6-(1,3-benzothiazol-2-yl)-3,10-dibromo-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazine (PubChem CID 90292334) has the molecular formula C22H11Br2FN2OS and a molecular weight of 530.22 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-2-yl)-3,10-dibromo-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazine.

Molecular Properties

Compound Name6-(1,3-benzothiazol-2-yl)-3,10-dibromo-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazine
PubChem CID90292334
Molecular FormulaC22H11Br2FN2OS
Molecular Weight530.22 g/mol
Exact Mass527.89
IUPAC Name6-(1,3-benzothiazol-2-yl)-3,10-dibromo-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazine
SMILESFc1cc(Br)cc2c1-c1cc3cc(Br)ccc3n1C(c1nc3ccccc3s1)O2
InChIInChI=1S/C22H11Br2FN2OS/c23-12-5-6-16-11(7-12)8-17-20-14(25)9-13(24)10-18(20)28-22(27(16)17)21-26-15-3-1-2-4-19(15)29-21/h1-10,22H
InChIKeyPRWKXIGDCKYKMI-UHFFFAOYSA-N
XLogP7.52
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.22
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzothiazol-2-yl)-3,10-dibromo-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazine?
The IUPAC name of 6-(1,3-benzothiazol-2-yl)-3,10-dibromo-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazine (CID 90292334) is 6-(1,3-benzothiazol-2-yl)-3,10-dibromo-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazine.
What is the SMILES notation for 6-(1,3-benzothiazol-2-yl)-3,10-dibromo-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazine?
The canonical SMILES for 6-(1,3-benzothiazol-2-yl)-3,10-dibromo-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazine is Fc1cc(Br)cc2c1-c1cc3cc(Br)ccc3n1C(c1nc3ccccc3s1)O2.
What is the InChIKey of 6-(1,3-benzothiazol-2-yl)-3,10-dibromo-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazine?
The InChIKey is PRWKXIGDCKYKMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H11Br2FN2OS/c23-12-5-6-16-11(7-12)8-17-20-14(25)9-13(24)10-18(20)28-22(27(16)17)21-26-15-3-1-2-4-19(15)29-21/h1-10,22H.
What are the key properties of 6-(1,3-benzothiazol-2-yl)-3,10-dibromo-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazine?
6-(1,3-benzothiazol-2-yl)-3,10-dibromo-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazine has a molecular weight of 530.22 g/mol, XLogP of 7.52, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzothiazol-2-yl)-3,10-dibromo-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazine is sourced from PubChem (CID 90292334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).