2-[5-[[3-[[[5-(3-oxo-1,2-benzothiazol-2-yl)-1,3,4-thiadiazol-2-yl]amino]methyl]phenyl]methylamino]-1,3,4-thiadiazol-2-yl]-1,2-benzothiazol-3-one

C26H18N8O2S4 — CID 146478546

IUPAC2-[5-[[3-[[[5-(3-oxo-1,2-benzothiazol-2-yl)-1,3,4-thiadiazol-2-yl]amino]methyl]phenyl]methylamino]-1,3,4-thiadiazol-2-yl]-1,2-benzothiazol-3-one
SMILESO=c1c2ccccc2sn1-c1nnc(NCc2cccc(CNc3nnc(-n4sc5ccccc5c4=O)s3)c2)s1
InChIInChI=1S/C26H18N8O2S4/c35-21-17-8-1-3-10-19(17)39-33(21)25-31-29-23(37-25)27-13-15-6-5-7-16(12-15)14-28-24-30-32-26(38-24)34-22(36)18-9-2-4-11-20(18)40-34/h1-12H,13-14H2,(H,27,29)(H,28,30)
InChIKeyAGYPEEZMEJKNKA-UHFFFAOYSA-N
MW602.75 g/mol
LogP5.34
Rot. Bonds8

About 2-[5-[[3-[[[5-(3-oxo-1,2-benzothiazol-2-yl)-1,3,4-thiadiazol-2-yl]amino]methyl]phenyl]methylamino]-1,3,4-thiadiazol-2-yl]-1,2-benzothiazol-3-one

2-[5-[[3-[[[5-(3-oxo-1,2-benzothiazol-2-yl)-1,3,4-thiadiazol-2-yl]amino]methyl]phenyl]methylamino]-1,3,4-thiadiazol-2-yl]-1,2-benzothiazol-3-one (PubChem CID 146478546) has the molecular formula C26H18N8O2S4 and a molecular weight of 602.75 g/mol. Its IUPAC name is 2-[5-[[3-[[[5-(3-oxo-1,2-benzothiazol-2-yl)-1,3,4-thiadiazol-2-yl]amino]methyl]phenyl]methylamino]-1,3,4-thiadiazol-2-yl]-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[5-[[3-[[[5-(3-oxo-1,2-benzothiazol-2-yl)-1,3,4-thiadiazol-2-yl]amino]methyl]phenyl]methylamino]-1,3,4-thiadiazol-2-yl]-1,2-benzothiazol-3-one
PubChem CID146478546
Molecular FormulaC26H18N8O2S4
Molecular Weight602.75 g/mol
Exact Mass602.04
IUPAC Name2-[5-[[3-[[[5-(3-oxo-1,2-benzothiazol-2-yl)-1,3,4-thiadiazol-2-yl]amino]methyl]phenyl]methylamino]-1,3,4-thiadiazol-2-yl]-1,2-benzothiazol-3-one
SMILESO=c1c2ccccc2sn1-c1nnc(NCc2cccc(CNc3nnc(-n4sc5ccccc5c4=O)s3)c2)s1
InChIInChI=1S/C26H18N8O2S4/c35-21-17-8-1-3-10-19(17)39-33(21)25-31-29-23(37-25)27-13-15-6-5-7-16(12-15)14-28-24-30-32-26(38-24)34-22(36)18-9-2-4-11-20(18)40-34/h1-12H,13-14H2,(H,27,29)(H,28,30)
InChIKeyAGYPEEZMEJKNKA-UHFFFAOYSA-N
XLogP5.34
TPSA119.62 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500602.75
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze 2-[5-[[3-[[[5-(3-oxo-1,2-benzothiazol-2-yl)-1,3,4-thiadiazol-2-yl]amino]methyl]phenyl]methylamino]-1,3,4-thiadiazol-2-yl]-1,2-benzothiazol-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[3-[[[5-(3-oxo-1,2-benzothiazol-2-yl)-1,3,4-thiadiazol-2-yl]amino]methyl]phenyl]methylamino]-1,3,4-thiadiazol-2-yl]-1,2-benzothiazol-3-one?
The IUPAC name of 2-[5-[[3-[[[5-(3-oxo-1,2-benzothiazol-2-yl)-1,3,4-thiadiazol-2-yl]amino]methyl]phenyl]methylamino]-1,3,4-thiadiazol-2-yl]-1,2-benzothiazol-3-one (CID 146478546) is 2-[5-[[3-[[[5-(3-oxo-1,2-benzothiazol-2-yl)-1,3,4-thiadiazol-2-yl]amino]methyl]phenyl]methylamino]-1,3,4-thiadiazol-2-yl]-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[5-[[3-[[[5-(3-oxo-1,2-benzothiazol-2-yl)-1,3,4-thiadiazol-2-yl]amino]methyl]phenyl]methylamino]-1,3,4-thiadiazol-2-yl]-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[5-[[3-[[[5-(3-oxo-1,2-benzothiazol-2-yl)-1,3,4-thiadiazol-2-yl]amino]methyl]phenyl]methylamino]-1,3,4-thiadiazol-2-yl]-1,2-benzothiazol-3-one is O=c1c2ccccc2sn1-c1nnc(NCc2cccc(CNc3nnc(-n4sc5ccccc5c4=O)s3)c2)s1.
What is the InChIKey of 2-[5-[[3-[[[5-(3-oxo-1,2-benzothiazol-2-yl)-1,3,4-thiadiazol-2-yl]amino]methyl]phenyl]methylamino]-1,3,4-thiadiazol-2-yl]-1,2-benzothiazol-3-one?
The InChIKey is AGYPEEZMEJKNKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N8O2S4/c35-21-17-8-1-3-10-19(17)39-33(21)25-31-29-23(37-25)27-13-15-6-5-7-16(12-15)14-28-24-30-32-26(38-24)34-22(36)18-9-2-4-11-20(18)40-34/h1-12H,13-14H2,(H,27,29)(H,28,30).
What are the key properties of 2-[5-[[3-[[[5-(3-oxo-1,2-benzothiazol-2-yl)-1,3,4-thiadiazol-2-yl]amino]methyl]phenyl]methylamino]-1,3,4-thiadiazol-2-yl]-1,2-benzothiazol-3-one?
2-[5-[[3-[[[5-(3-oxo-1,2-benzothiazol-2-yl)-1,3,4-thiadiazol-2-yl]amino]methyl]phenyl]methylamino]-1,3,4-thiadiazol-2-yl]-1,2-benzothiazol-3-one has a molecular weight of 602.75 g/mol, XLogP of 5.34, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[3-[[[5-(3-oxo-1,2-benzothiazol-2-yl)-1,3,4-thiadiazol-2-yl]amino]methyl]phenyl]methylamino]-1,3,4-thiadiazol-2-yl]-1,2-benzothiazol-3-one is sourced from PubChem (CID 146478546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).