2-[(3,4-dichlorophenyl)methyl]-5,6-dihydro-4H-1,3-benzothiazol-7-one

C14H11Cl2NOS — CID 62078249

IUPAC2-[(3,4-dichlorophenyl)methyl]-5,6-dihydro-4H-1,3-benzothiazol-7-one
SMILESO=C1CCCc2nc(Cc3ccc(Cl)c(Cl)c3)sc21
InChIInChI=1S/C14H11Cl2NOS/c15-9-5-4-8(6-10(9)16)7-13-17-11-2-1-3-12(18)14(11)19-13/h4-6H,1-3,7H2
InChIKeyDBYLKWMLIOTMLI-UHFFFAOYSA-N
MW312.22 g/mol
LogP4.56
Rot. Bonds2

About 2-[(3,4-dichlorophenyl)methyl]-5,6-dihydro-4H-1,3-benzothiazol-7-one

2-[(3,4-dichlorophenyl)methyl]-5,6-dihydro-4H-1,3-benzothiazol-7-one (PubChem CID 62078249) has the molecular formula C14H11Cl2NOS and a molecular weight of 312.22 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methyl]-5,6-dihydro-4H-1,3-benzothiazol-7-one.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)methyl]-5,6-dihydro-4H-1,3-benzothiazol-7-one
PubChem CID62078249
Molecular FormulaC14H11Cl2NOS
Molecular Weight312.22 g/mol
Exact Mass310.99
IUPAC Name2-[(3,4-dichlorophenyl)methyl]-5,6-dihydro-4H-1,3-benzothiazol-7-one
SMILESO=C1CCCc2nc(Cc3ccc(Cl)c(Cl)c3)sc21
InChIInChI=1S/C14H11Cl2NOS/c15-9-5-4-8(6-10(9)16)7-13-17-11-2-1-3-12(18)14(11)19-13/h4-6H,1-3,7H2
InChIKeyDBYLKWMLIOTMLI-UHFFFAOYSA-N
XLogP4.56
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.22
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)methyl]-5,6-dihydro-4H-1,3-benzothiazol-7-one?
The IUPAC name of 2-[(3,4-dichlorophenyl)methyl]-5,6-dihydro-4H-1,3-benzothiazol-7-one (CID 62078249) is 2-[(3,4-dichlorophenyl)methyl]-5,6-dihydro-4H-1,3-benzothiazol-7-one.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)methyl]-5,6-dihydro-4H-1,3-benzothiazol-7-one?
The canonical SMILES for 2-[(3,4-dichlorophenyl)methyl]-5,6-dihydro-4H-1,3-benzothiazol-7-one is O=C1CCCc2nc(Cc3ccc(Cl)c(Cl)c3)sc21.
What is the InChIKey of 2-[(3,4-dichlorophenyl)methyl]-5,6-dihydro-4H-1,3-benzothiazol-7-one?
The InChIKey is DBYLKWMLIOTMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2NOS/c15-9-5-4-8(6-10(9)16)7-13-17-11-2-1-3-12(18)14(11)19-13/h4-6H,1-3,7H2.
What are the key properties of 2-[(3,4-dichlorophenyl)methyl]-5,6-dihydro-4H-1,3-benzothiazol-7-one?
2-[(3,4-dichlorophenyl)methyl]-5,6-dihydro-4H-1,3-benzothiazol-7-one has a molecular weight of 312.22 g/mol, XLogP of 4.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)methyl]-5,6-dihydro-4H-1,3-benzothiazol-7-one is sourced from PubChem (CID 62078249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).