1,3-bis(1,3-benzothiazol-2-ylsulfanyl)propan-2-one

C17H12N2OS4 — CID 1240423

IUPAC1,3-bis(1,3-benzothiazol-2-ylsulfanyl)propan-2-one
SMILESO=C(CSc1nc2ccccc2s1)CSc1nc2ccccc2s1
InChIInChI=1S/C17H12N2OS4/c20-11(9-21-16-18-12-5-1-3-7-14(12)23-16)10-22-17-19-13-6-2-4-8-15(13)24-17/h1-8H,9-10H2
InChIKeyBWTBZOLHOSVREZ-UHFFFAOYSA-N
MW388.56 g/mol
LogP5.36
Rot. Bonds6

About 1,3-bis(1,3-benzothiazol-2-ylsulfanyl)propan-2-one

1,3-bis(1,3-benzothiazol-2-ylsulfanyl)propan-2-one (PubChem CID 1240423) has the molecular formula C17H12N2OS4 and a molecular weight of 388.56 g/mol. Its IUPAC name is 1,3-bis(1,3-benzothiazol-2-ylsulfanyl)propan-2-one.

Molecular Properties

Compound Name1,3-bis(1,3-benzothiazol-2-ylsulfanyl)propan-2-one
PubChem CID1240423
Molecular FormulaC17H12N2OS4
Molecular Weight388.56 g/mol
Exact Mass387.98
IUPAC Name1,3-bis(1,3-benzothiazol-2-ylsulfanyl)propan-2-one
SMILESO=C(CSc1nc2ccccc2s1)CSc1nc2ccccc2s1
InChIInChI=1S/C17H12N2OS4/c20-11(9-21-16-18-12-5-1-3-7-14(12)23-16)10-22-17-19-13-6-2-4-8-15(13)24-17/h1-8H,9-10H2
InChIKeyBWTBZOLHOSVREZ-UHFFFAOYSA-N
XLogP5.36
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.56
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(1,3-benzothiazol-2-ylsulfanyl)propan-2-one?
The IUPAC name of 1,3-bis(1,3-benzothiazol-2-ylsulfanyl)propan-2-one (CID 1240423) is 1,3-bis(1,3-benzothiazol-2-ylsulfanyl)propan-2-one.
What is the SMILES notation for 1,3-bis(1,3-benzothiazol-2-ylsulfanyl)propan-2-one?
The canonical SMILES for 1,3-bis(1,3-benzothiazol-2-ylsulfanyl)propan-2-one is O=C(CSc1nc2ccccc2s1)CSc1nc2ccccc2s1.
What is the InChIKey of 1,3-bis(1,3-benzothiazol-2-ylsulfanyl)propan-2-one?
The InChIKey is BWTBZOLHOSVREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2OS4/c20-11(9-21-16-18-12-5-1-3-7-14(12)23-16)10-22-17-19-13-6-2-4-8-15(13)24-17/h1-8H,9-10H2.
What are the key properties of 1,3-bis(1,3-benzothiazol-2-ylsulfanyl)propan-2-one?
1,3-bis(1,3-benzothiazol-2-ylsulfanyl)propan-2-one has a molecular weight of 388.56 g/mol, XLogP of 5.36, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(1,3-benzothiazol-2-ylsulfanyl)propan-2-one is sourced from PubChem (CID 1240423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).