3-bromo-10-chloro-6-(2-cyclopropyl-1,3-thiazol-5-yl)-12-ethenyl-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazine

C23H15BrClFN2OS — CID 144668586

IUPAC3-bromo-10-chloro-6-(2-cyclopropyl-1,3-thiazol-5-yl)-12-ethenyl-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazine
SMILESC=Cc1c2n(c3ccc(Cl)cc13)C(c1cnc(C3CC3)s1)Oc1cc(Br)cc(F)c1-2
InChIInChI=1S/C23H15BrClFN2OS/c1-2-14-15-9-13(25)5-6-17(15)28-21(14)20-16(26)7-12(24)8-18(20)29-23(28)19-10-27-22(30-19)11-3-4-11/h2,5-11,23H,1,3-4H2
InChIKeyFYWBCZKYKOQIFP-UHFFFAOYSA-N
MW501.81 g/mol
LogP7.78
Rot. Bonds3

About 3-bromo-10-chloro-6-(2-cyclopropyl-1,3-thiazol-5-yl)-12-ethenyl-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazine

3-bromo-10-chloro-6-(2-cyclopropyl-1,3-thiazol-5-yl)-12-ethenyl-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazine (PubChem CID 144668586) has the molecular formula C23H15BrClFN2OS and a molecular weight of 501.81 g/mol. Its IUPAC name is 3-bromo-10-chloro-6-(2-cyclopropyl-1,3-thiazol-5-yl)-12-ethenyl-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazine.

Molecular Properties

Compound Name3-bromo-10-chloro-6-(2-cyclopropyl-1,3-thiazol-5-yl)-12-ethenyl-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazine
PubChem CID144668586
Molecular FormulaC23H15BrClFN2OS
Molecular Weight501.81 g/mol
Exact Mass499.98
IUPAC Name3-bromo-10-chloro-6-(2-cyclopropyl-1,3-thiazol-5-yl)-12-ethenyl-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazine
SMILESC=Cc1c2n(c3ccc(Cl)cc13)C(c1cnc(C3CC3)s1)Oc1cc(Br)cc(F)c1-2
InChIInChI=1S/C23H15BrClFN2OS/c1-2-14-15-9-13(25)5-6-17(15)28-21(14)20-16(26)7-12(24)8-18(20)29-23(28)19-10-27-22(30-19)11-3-4-11/h2,5-11,23H,1,3-4H2
InChIKeyFYWBCZKYKOQIFP-UHFFFAOYSA-N
XLogP7.78
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.81
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-10-chloro-6-(2-cyclopropyl-1,3-thiazol-5-yl)-12-ethenyl-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazine?
The IUPAC name of 3-bromo-10-chloro-6-(2-cyclopropyl-1,3-thiazol-5-yl)-12-ethenyl-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazine (CID 144668586) is 3-bromo-10-chloro-6-(2-cyclopropyl-1,3-thiazol-5-yl)-12-ethenyl-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazine.
What is the SMILES notation for 3-bromo-10-chloro-6-(2-cyclopropyl-1,3-thiazol-5-yl)-12-ethenyl-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazine?
The canonical SMILES for 3-bromo-10-chloro-6-(2-cyclopropyl-1,3-thiazol-5-yl)-12-ethenyl-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazine is C=Cc1c2n(c3ccc(Cl)cc13)C(c1cnc(C3CC3)s1)Oc1cc(Br)cc(F)c1-2.
What is the InChIKey of 3-bromo-10-chloro-6-(2-cyclopropyl-1,3-thiazol-5-yl)-12-ethenyl-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazine?
The InChIKey is FYWBCZKYKOQIFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15BrClFN2OS/c1-2-14-15-9-13(25)5-6-17(15)28-21(14)20-16(26)7-12(24)8-18(20)29-23(28)19-10-27-22(30-19)11-3-4-11/h2,5-11,23H,1,3-4H2.
What are the key properties of 3-bromo-10-chloro-6-(2-cyclopropyl-1,3-thiazol-5-yl)-12-ethenyl-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazine?
3-bromo-10-chloro-6-(2-cyclopropyl-1,3-thiazol-5-yl)-12-ethenyl-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazine has a molecular weight of 501.81 g/mol, XLogP of 7.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-10-chloro-6-(2-cyclopropyl-1,3-thiazol-5-yl)-12-ethenyl-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazine is sourced from PubChem (CID 144668586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).