2-fluoro-N,N'-bis[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]propane-1,3-diamine

C31H27FN4O2S2 — CID 70828027

IUPAC2-fluoro-N,N'-bis[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]propane-1,3-diamine
SMILESCOc1ccc2nc(-c3ccc(NCC(F)CNc4ccc(-c5nc6ccc(OC)cc6s5)cc4)cc3)sc2c1
InChIInChI=1S/C31H27FN4O2S2/c1-37-24-11-13-26-28(15-24)39-30(35-26)19-3-7-22(8-4-19)33-17-21(32)18-34-23-9-5-20(6-10-23)31-36-27-14-12-25(38-2)16-29(27)40-31/h3-16,21,33-34H,17-18H2,1-2H3
InChIKeyBLTCNQVDMKENIG-UHFFFAOYSA-N
MW570.72 g/mol
LogP8.12
Rot. Bonds10

About 2-fluoro-N,N'-bis[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]propane-1,3-diamine

2-fluoro-N,N'-bis[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]propane-1,3-diamine (PubChem CID 70828027) has the molecular formula C31H27FN4O2S2 and a molecular weight of 570.72 g/mol. Its IUPAC name is 2-fluoro-N,N'-bis[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]propane-1,3-diamine.

Molecular Properties

Compound Name2-fluoro-N,N'-bis[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]propane-1,3-diamine
PubChem CID70828027
Molecular FormulaC31H27FN4O2S2
Molecular Weight570.72 g/mol
Exact Mass570.16
IUPAC Name2-fluoro-N,N'-bis[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]propane-1,3-diamine
SMILESCOc1ccc2nc(-c3ccc(NCC(F)CNc4ccc(-c5nc6ccc(OC)cc6s5)cc4)cc3)sc2c1
InChIInChI=1S/C31H27FN4O2S2/c1-37-24-11-13-26-28(15-24)39-30(35-26)19-3-7-22(8-4-19)33-17-21(32)18-34-23-9-5-20(6-10-23)31-36-27-14-12-25(38-2)16-29(27)40-31/h3-16,21,33-34H,17-18H2,1-2H3
InChIKeyBLTCNQVDMKENIG-UHFFFAOYSA-N
XLogP8.12
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.72
LogP ≤ 58.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N,N'-bis[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]propane-1,3-diamine?
The IUPAC name of 2-fluoro-N,N'-bis[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]propane-1,3-diamine (CID 70828027) is 2-fluoro-N,N'-bis[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]propane-1,3-diamine.
What is the SMILES notation for 2-fluoro-N,N'-bis[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]propane-1,3-diamine?
The canonical SMILES for 2-fluoro-N,N'-bis[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]propane-1,3-diamine is COc1ccc2nc(-c3ccc(NCC(F)CNc4ccc(-c5nc6ccc(OC)cc6s5)cc4)cc3)sc2c1.
What is the InChIKey of 2-fluoro-N,N'-bis[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]propane-1,3-diamine?
The InChIKey is BLTCNQVDMKENIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN4O2S2/c1-37-24-11-13-26-28(15-24)39-30(35-26)19-3-7-22(8-4-19)33-17-21(32)18-34-23-9-5-20(6-10-23)31-36-27-14-12-25(38-2)16-29(27)40-31/h3-16,21,33-34H,17-18H2,1-2H3.
What are the key properties of 2-fluoro-N,N'-bis[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]propane-1,3-diamine?
2-fluoro-N,N'-bis[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]propane-1,3-diamine has a molecular weight of 570.72 g/mol, XLogP of 8.12, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N,N'-bis[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]propane-1,3-diamine is sourced from PubChem (CID 70828027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).