2,3,4,5-tetrachloro-7-(5-chloro-1,3-benzothiazol-2-yl)-6-hydroxycyclohepta-2,4,6-trien-1-one

C14H4Cl5NO2S — CID 137273565

IUPAC2,3,4,5-tetrachloro-7-(5-chloro-1,3-benzothiazol-2-yl)-6-hydroxycyclohepta-2,4,6-trien-1-one
SMILESO=c1c(Cl)c(Cl)c(Cl)c(Cl)c(O)c1-c1nc2cc(Cl)ccc2s1
InChIInChI=1S/C14H4Cl5NO2S/c15-4-1-2-6-5(3-4)20-14(23-6)7-12(21)10(18)8(16)9(17)11(19)13(7)22/h1-3,21H
InChIKeyLOAUSYGROPBINW-UHFFFAOYSA-N
MW427.52 g/mol
LogP6.30
Rot. Bonds1

About 2,3,4,5-tetrachloro-7-(5-chloro-1,3-benzothiazol-2-yl)-6-hydroxycyclohepta-2,4,6-trien-1-one

2,3,4,5-tetrachloro-7-(5-chloro-1,3-benzothiazol-2-yl)-6-hydroxycyclohepta-2,4,6-trien-1-one (PubChem CID 137273565) has the molecular formula C14H4Cl5NO2S and a molecular weight of 427.52 g/mol. Its IUPAC name is 2,3,4,5-tetrachloro-7-(5-chloro-1,3-benzothiazol-2-yl)-6-hydroxycyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2,3,4,5-tetrachloro-7-(5-chloro-1,3-benzothiazol-2-yl)-6-hydroxycyclohepta-2,4,6-trien-1-one
PubChem CID137273565
Molecular FormulaC14H4Cl5NO2S
Molecular Weight427.52 g/mol
Exact Mass424.84
IUPAC Name2,3,4,5-tetrachloro-7-(5-chloro-1,3-benzothiazol-2-yl)-6-hydroxycyclohepta-2,4,6-trien-1-one
SMILESO=c1c(Cl)c(Cl)c(Cl)c(Cl)c(O)c1-c1nc2cc(Cl)ccc2s1
InChIInChI=1S/C14H4Cl5NO2S/c15-4-1-2-6-5(3-4)20-14(23-6)7-12(21)10(18)8(16)9(17)11(19)13(7)22/h1-3,21H
InChIKeyLOAUSYGROPBINW-UHFFFAOYSA-N
XLogP6.30
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.52
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrachloro-7-(5-chloro-1,3-benzothiazol-2-yl)-6-hydroxycyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2,3,4,5-tetrachloro-7-(5-chloro-1,3-benzothiazol-2-yl)-6-hydroxycyclohepta-2,4,6-trien-1-one (CID 137273565) is 2,3,4,5-tetrachloro-7-(5-chloro-1,3-benzothiazol-2-yl)-6-hydroxycyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2,3,4,5-tetrachloro-7-(5-chloro-1,3-benzothiazol-2-yl)-6-hydroxycyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2,3,4,5-tetrachloro-7-(5-chloro-1,3-benzothiazol-2-yl)-6-hydroxycyclohepta-2,4,6-trien-1-one is O=c1c(Cl)c(Cl)c(Cl)c(Cl)c(O)c1-c1nc2cc(Cl)ccc2s1.
What is the InChIKey of 2,3,4,5-tetrachloro-7-(5-chloro-1,3-benzothiazol-2-yl)-6-hydroxycyclohepta-2,4,6-trien-1-one?
The InChIKey is LOAUSYGROPBINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H4Cl5NO2S/c15-4-1-2-6-5(3-4)20-14(23-6)7-12(21)10(18)8(16)9(17)11(19)13(7)22/h1-3,21H.
What are the key properties of 2,3,4,5-tetrachloro-7-(5-chloro-1,3-benzothiazol-2-yl)-6-hydroxycyclohepta-2,4,6-trien-1-one?
2,3,4,5-tetrachloro-7-(5-chloro-1,3-benzothiazol-2-yl)-6-hydroxycyclohepta-2,4,6-trien-1-one has a molecular weight of 427.52 g/mol, XLogP of 6.30, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrachloro-7-(5-chloro-1,3-benzothiazol-2-yl)-6-hydroxycyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 137273565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).