2,3,5,6-tetrafluoro-4-(6-methoxy-2,3-dihydro-1,3-benzothiazol-2-yl)-N-methylaniline

C15H12F4N2OS — CID 143479612

IUPAC2,3,5,6-tetrafluoro-4-(6-methoxy-2,3-dihydro-1,3-benzothiazol-2-yl)-N-methylaniline
SMILESCNc1c(F)c(F)c(C2Nc3ccc(OC)cc3S2)c(F)c1F
InChIInChI=1S/C15H12F4N2OS/c1-20-14-12(18)10(16)9(11(17)13(14)19)15-21-7-4-3-6(22-2)5-8(7)23-15/h3-5,15,20-21H,1-2H3
InChIKeyBVIRHDIVBPNFPX-UHFFFAOYSA-N
MW344.33 g/mol
LogP4.51
Rot. Bonds3

About 2,3,5,6-tetrafluoro-4-(6-methoxy-2,3-dihydro-1,3-benzothiazol-2-yl)-N-methylaniline

2,3,5,6-tetrafluoro-4-(6-methoxy-2,3-dihydro-1,3-benzothiazol-2-yl)-N-methylaniline (PubChem CID 143479612) has the molecular formula C15H12F4N2OS and a molecular weight of 344.33 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-(6-methoxy-2,3-dihydro-1,3-benzothiazol-2-yl)-N-methylaniline.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-(6-methoxy-2,3-dihydro-1,3-benzothiazol-2-yl)-N-methylaniline
PubChem CID143479612
Molecular FormulaC15H12F4N2OS
Molecular Weight344.33 g/mol
Exact Mass344.06
IUPAC Name2,3,5,6-tetrafluoro-4-(6-methoxy-2,3-dihydro-1,3-benzothiazol-2-yl)-N-methylaniline
SMILESCNc1c(F)c(F)c(C2Nc3ccc(OC)cc3S2)c(F)c1F
InChIInChI=1S/C15H12F4N2OS/c1-20-14-12(18)10(16)9(11(17)13(14)19)15-21-7-4-3-6(22-2)5-8(7)23-15/h3-5,15,20-21H,1-2H3
InChIKeyBVIRHDIVBPNFPX-UHFFFAOYSA-N
XLogP4.51
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-(6-methoxy-2,3-dihydro-1,3-benzothiazol-2-yl)-N-methylaniline?
The IUPAC name of 2,3,5,6-tetrafluoro-4-(6-methoxy-2,3-dihydro-1,3-benzothiazol-2-yl)-N-methylaniline (CID 143479612) is 2,3,5,6-tetrafluoro-4-(6-methoxy-2,3-dihydro-1,3-benzothiazol-2-yl)-N-methylaniline.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-(6-methoxy-2,3-dihydro-1,3-benzothiazol-2-yl)-N-methylaniline?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-(6-methoxy-2,3-dihydro-1,3-benzothiazol-2-yl)-N-methylaniline is CNc1c(F)c(F)c(C2Nc3ccc(OC)cc3S2)c(F)c1F.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-(6-methoxy-2,3-dihydro-1,3-benzothiazol-2-yl)-N-methylaniline?
The InChIKey is BVIRHDIVBPNFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F4N2OS/c1-20-14-12(18)10(16)9(11(17)13(14)19)15-21-7-4-3-6(22-2)5-8(7)23-15/h3-5,15,20-21H,1-2H3.
What are the key properties of 2,3,5,6-tetrafluoro-4-(6-methoxy-2,3-dihydro-1,3-benzothiazol-2-yl)-N-methylaniline?
2,3,5,6-tetrafluoro-4-(6-methoxy-2,3-dihydro-1,3-benzothiazol-2-yl)-N-methylaniline has a molecular weight of 344.33 g/mol, XLogP of 4.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-(6-methoxy-2,3-dihydro-1,3-benzothiazol-2-yl)-N-methylaniline is sourced from PubChem (CID 143479612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).