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

C14H9Cl2NOS — CID 19913114

IUPAC6-[(3,5-dichlorophenyl)methyl]-3H-1,3-benzothiazol-2-one
SMILESO=c1[nH]c2ccc(Cc3cc(Cl)cc(Cl)c3)cc2s1
InChIInChI=1S/C14H9Cl2NOS/c15-10-4-9(5-11(16)7-10)3-8-1-2-12-13(6-8)19-14(18)17-12/h1-2,4-7H,3H2,(H,17,18)
InChIKeyCFLGEJXESNMCDS-UHFFFAOYSA-N
MW310.21 g/mol
LogP4.49
Rot. Bonds2

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

6-[(3,5-dichlorophenyl)methyl]-3H-1,3-benzothiazol-2-one (PubChem CID 19913114) has the molecular formula C14H9Cl2NOS and a molecular weight of 310.21 g/mol. Its IUPAC name is 6-[(3,5-dichlorophenyl)methyl]-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name6-[(3,5-dichlorophenyl)methyl]-3H-1,3-benzothiazol-2-one
PubChem CID19913114
Molecular FormulaC14H9Cl2NOS
Molecular Weight310.21 g/mol
Exact Mass308.98
IUPAC Name6-[(3,5-dichlorophenyl)methyl]-3H-1,3-benzothiazol-2-one
SMILESO=c1[nH]c2ccc(Cc3cc(Cl)cc(Cl)c3)cc2s1
InChIInChI=1S/C14H9Cl2NOS/c15-10-4-9(5-11(16)7-10)3-8-1-2-12-13(6-8)19-14(18)17-12/h1-2,4-7H,3H2,(H,17,18)
InChIKeyCFLGEJXESNMCDS-UHFFFAOYSA-N
XLogP4.49
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.21
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-[(3,5-dichlorophenyl)methyl]-3H-1,3-benzothiazol-2-one?
The IUPAC name of 6-[(3,5-dichlorophenyl)methyl]-3H-1,3-benzothiazol-2-one (CID 19913114) is 6-[(3,5-dichlorophenyl)methyl]-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 6-[(3,5-dichlorophenyl)methyl]-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 6-[(3,5-dichlorophenyl)methyl]-3H-1,3-benzothiazol-2-one is O=c1[nH]c2ccc(Cc3cc(Cl)cc(Cl)c3)cc2s1.
What is the InChIKey of 6-[(3,5-dichlorophenyl)methyl]-3H-1,3-benzothiazol-2-one?
The InChIKey is CFLGEJXESNMCDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2NOS/c15-10-4-9(5-11(16)7-10)3-8-1-2-12-13(6-8)19-14(18)17-12/h1-2,4-7H,3H2,(H,17,18).
What are the key properties of 6-[(3,5-dichlorophenyl)methyl]-3H-1,3-benzothiazol-2-one?
6-[(3,5-dichlorophenyl)methyl]-3H-1,3-benzothiazol-2-one has a molecular weight of 310.21 g/mol, XLogP of 4.49, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,5-dichlorophenyl)methyl]-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 19913114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).