6-(2-chloro-1,3-thiazol-5-yl)-12-ethyl-1-fluoro-3,10-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazine

C32H36B2ClFN2O5S — CID 90298144

IUPAC6-(2-chloro-1,3-thiazol-5-yl)-12-ethyl-1-fluoro-3,10-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazine
SMILESCCc1c2n(c3ccc(B4OC(C)(C)C(C)(C)O4)cc13)C(c1cnc(Cl)s1)Oc1cc(B3OC(C)(C)C(C)(C)O3)cc(F)c1-2
InChIInChI=1S/C32H36B2ClFN2O5S/c1-10-19-20-13-17(33-40-29(2,3)30(4,5)41-33)11-12-22(20)38-26(19)25-21(36)14-18(34-42-31(6,7)32(8,9)43-34)15-23(25)39-27(38)24-16-37-28(35)44-24/h11-16,27H,10H2,1-9H3
InChIKeyIWTJSPNUPXIVMH-UHFFFAOYSA-N
MW636.79 g/mol
LogP6.66
Rot. Bonds4

About 6-(2-chloro-1,3-thiazol-5-yl)-12-ethyl-1-fluoro-3,10-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazine

6-(2-chloro-1,3-thiazol-5-yl)-12-ethyl-1-fluoro-3,10-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazine (PubChem CID 90298144) has the molecular formula C32H36B2ClFN2O5S and a molecular weight of 636.79 g/mol. Its IUPAC name is 6-(2-chloro-1,3-thiazol-5-yl)-12-ethyl-1-fluoro-3,10-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazine.

Molecular Properties

Compound Name6-(2-chloro-1,3-thiazol-5-yl)-12-ethyl-1-fluoro-3,10-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazine
PubChem CID90298144
Molecular FormulaC32H36B2ClFN2O5S
Molecular Weight636.79 g/mol
Exact Mass636.22
IUPAC Name6-(2-chloro-1,3-thiazol-5-yl)-12-ethyl-1-fluoro-3,10-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazine
SMILESCCc1c2n(c3ccc(B4OC(C)(C)C(C)(C)O4)cc13)C(c1cnc(Cl)s1)Oc1cc(B3OC(C)(C)C(C)(C)O3)cc(F)c1-2
InChIInChI=1S/C32H36B2ClFN2O5S/c1-10-19-20-13-17(33-40-29(2,3)30(4,5)41-33)11-12-22(20)38-26(19)25-21(36)14-18(34-42-31(6,7)32(8,9)43-34)15-23(25)39-27(38)24-16-37-28(35)44-24/h11-16,27H,10H2,1-9H3
InChIKeyIWTJSPNUPXIVMH-UHFFFAOYSA-N
XLogP6.66
TPSA63.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.79
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-1,3-thiazol-5-yl)-12-ethyl-1-fluoro-3,10-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazine?
The IUPAC name of 6-(2-chloro-1,3-thiazol-5-yl)-12-ethyl-1-fluoro-3,10-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazine (CID 90298144) is 6-(2-chloro-1,3-thiazol-5-yl)-12-ethyl-1-fluoro-3,10-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazine.
What is the SMILES notation for 6-(2-chloro-1,3-thiazol-5-yl)-12-ethyl-1-fluoro-3,10-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazine?
The canonical SMILES for 6-(2-chloro-1,3-thiazol-5-yl)-12-ethyl-1-fluoro-3,10-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazine is CCc1c2n(c3ccc(B4OC(C)(C)C(C)(C)O4)cc13)C(c1cnc(Cl)s1)Oc1cc(B3OC(C)(C)C(C)(C)O3)cc(F)c1-2.
What is the InChIKey of 6-(2-chloro-1,3-thiazol-5-yl)-12-ethyl-1-fluoro-3,10-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazine?
The InChIKey is IWTJSPNUPXIVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36B2ClFN2O5S/c1-10-19-20-13-17(33-40-29(2,3)30(4,5)41-33)11-12-22(20)38-26(19)25-21(36)14-18(34-42-31(6,7)32(8,9)43-34)15-23(25)39-27(38)24-16-37-28(35)44-24/h11-16,27H,10H2,1-9H3.
What are the key properties of 6-(2-chloro-1,3-thiazol-5-yl)-12-ethyl-1-fluoro-3,10-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazine?
6-(2-chloro-1,3-thiazol-5-yl)-12-ethyl-1-fluoro-3,10-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazine has a molecular weight of 636.79 g/mol, XLogP of 6.66, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-1,3-thiazol-5-yl)-12-ethyl-1-fluoro-3,10-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6H-indolo[1,2-c][1,3]benzoxazine is sourced from PubChem (CID 90298144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).