13-[1-(4-bromo-1,3-thiazol-5-yl)ethyl]-7-chloro-6-fluoro-3-methylsulfonyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene

C15H12BrClFN5O3S2 — CID 171756680

IUPAC13-[1-(4-bromo-1,3-thiazol-5-yl)ethyl]-7-chloro-6-fluoro-3-methylsulfonyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene
SMILESCC(c1scnc1Br)N1CCOc2nc(Cl)c(F)c3nc(S(C)(=O)=O)nc1c23
InChIInChI=1S/C15H12BrClFN5O3S2/c1-6(10-11(16)19-5-27-10)23-3-4-26-14-7-9(8(18)12(17)21-14)20-15(22-13(7)23)28(2,24)25/h5-6H,3-4H2,1-2H3
InChIKeyMGPOCYJBHYVNBQ-UHFFFAOYSA-N
MW508.78 g/mol
LogP3.40
Rot. Bonds3

About 13-[1-(4-bromo-1,3-thiazol-5-yl)ethyl]-7-chloro-6-fluoro-3-methylsulfonyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene

13-[1-(4-bromo-1,3-thiazol-5-yl)ethyl]-7-chloro-6-fluoro-3-methylsulfonyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene (PubChem CID 171756680) has the molecular formula C15H12BrClFN5O3S2 and a molecular weight of 508.78 g/mol. Its IUPAC name is 13-[1-(4-bromo-1,3-thiazol-5-yl)ethyl]-7-chloro-6-fluoro-3-methylsulfonyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene.

Molecular Properties

Compound Name13-[1-(4-bromo-1,3-thiazol-5-yl)ethyl]-7-chloro-6-fluoro-3-methylsulfonyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene
PubChem CID171756680
Molecular FormulaC15H12BrClFN5O3S2
Molecular Weight508.78 g/mol
Exact Mass506.92
IUPAC Name13-[1-(4-bromo-1,3-thiazol-5-yl)ethyl]-7-chloro-6-fluoro-3-methylsulfonyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene
SMILESCC(c1scnc1Br)N1CCOc2nc(Cl)c(F)c3nc(S(C)(=O)=O)nc1c23
InChIInChI=1S/C15H12BrClFN5O3S2/c1-6(10-11(16)19-5-27-10)23-3-4-26-14-7-9(8(18)12(17)21-14)20-15(22-13(7)23)28(2,24)25/h5-6H,3-4H2,1-2H3
InChIKeyMGPOCYJBHYVNBQ-UHFFFAOYSA-N
XLogP3.40
TPSA98.17 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.78
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 13-[1-(4-bromo-1,3-thiazol-5-yl)ethyl]-7-chloro-6-fluoro-3-methylsulfonyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene?
The IUPAC name of 13-[1-(4-bromo-1,3-thiazol-5-yl)ethyl]-7-chloro-6-fluoro-3-methylsulfonyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene (CID 171756680) is 13-[1-(4-bromo-1,3-thiazol-5-yl)ethyl]-7-chloro-6-fluoro-3-methylsulfonyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene.
What is the SMILES notation for 13-[1-(4-bromo-1,3-thiazol-5-yl)ethyl]-7-chloro-6-fluoro-3-methylsulfonyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene?
The canonical SMILES for 13-[1-(4-bromo-1,3-thiazol-5-yl)ethyl]-7-chloro-6-fluoro-3-methylsulfonyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene is CC(c1scnc1Br)N1CCOc2nc(Cl)c(F)c3nc(S(C)(=O)=O)nc1c23.
What is the InChIKey of 13-[1-(4-bromo-1,3-thiazol-5-yl)ethyl]-7-chloro-6-fluoro-3-methylsulfonyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene?
The InChIKey is MGPOCYJBHYVNBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClFN5O3S2/c1-6(10-11(16)19-5-27-10)23-3-4-26-14-7-9(8(18)12(17)21-14)20-15(22-13(7)23)28(2,24)25/h5-6H,3-4H2,1-2H3.
What are the key properties of 13-[1-(4-bromo-1,3-thiazol-5-yl)ethyl]-7-chloro-6-fluoro-3-methylsulfonyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene?
13-[1-(4-bromo-1,3-thiazol-5-yl)ethyl]-7-chloro-6-fluoro-3-methylsulfonyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene has a molecular weight of 508.78 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[1-(4-bromo-1,3-thiazol-5-yl)ethyl]-7-chloro-6-fluoro-3-methylsulfonyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene is sourced from PubChem (CID 171756680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).