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

C14H5Cl4NO2S — CID 137273564

IUPAC2-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrachloro-3-hydroxycyclohepta-2,4,6-trien-1-one
SMILESO=c1c(Cl)c(Cl)c(Cl)c(Cl)c(O)c1-c1nc2ccccc2s1
InChIInChI=1S/C14H5Cl4NO2S/c15-8-9(16)11(18)13(21)7(12(20)10(8)17)14-19-5-3-1-2-4-6(5)22-14/h1-4,20H
InChIKeyWAOVVGMHPYBELF-UHFFFAOYSA-N
MW393.08 g/mol
LogP5.64
Rot. Bonds1

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

2-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrachloro-3-hydroxycyclohepta-2,4,6-trien-1-one (PubChem CID 137273564) has the molecular formula C14H5Cl4NO2S and a molecular weight of 393.08 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrachloro-3-hydroxycyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrachloro-3-hydroxycyclohepta-2,4,6-trien-1-one
PubChem CID137273564
Molecular FormulaC14H5Cl4NO2S
Molecular Weight393.08 g/mol
Exact Mass390.88
IUPAC Name2-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrachloro-3-hydroxycyclohepta-2,4,6-trien-1-one
SMILESO=c1c(Cl)c(Cl)c(Cl)c(Cl)c(O)c1-c1nc2ccccc2s1
InChIInChI=1S/C14H5Cl4NO2S/c15-8-9(16)11(18)13(21)7(12(20)10(8)17)14-19-5-3-1-2-4-6(5)22-14/h1-4,20H
InChIKeyWAOVVGMHPYBELF-UHFFFAOYSA-N
XLogP5.64
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.08
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

2,3,4,5-tetrachloro-7-(5-chloro-1,3-benzothiazol-2-yl)-6-hydroxycyclohepta-2,4,6-trien-1-one
CID 137273565
4-(1,3-benzothiazol-2-yl)-3-chlorobenzene-1,2-diol
CID 972656
2-(1,3-benzothiazol-2-yl)-3,4,5,6-tetrafluorophenol
CID 136865282
2-(3,4,5-trichlorophenyl)-1,3-benzothiazole
CID 50849600
4-(1,3-benzothiazol-2-yl)-5-(4-chlorophenyl)-1,2-dihydropyrazol-3-one
CID 165413113
2-(2,6-dibromo-3-chlorophenyl)-1,3-benzothiazole
CID 122398341
2-amino-6-(1,3-benzothiazol-2-yl)phenol
CID 135623123
2,6-bis(1,3-benzothiazol-2-yl)-4-methylphenol
CID 137265432
3-(1,3-benzothiazol-2-yl)-4-hydroxy-1-phenylquinolin-2-one;methane;zinc
CID 161102870
2-(1,3-benzothiazol-2-yl)-1,6,8-trihydroxy-3-methyl-10H-anthracen-9-one
CID 137228104
2-amino-3-(1,3-benzothiazol-2-yl)-1H-quinolin-4-one
CID 11748385
1H-azirine;2-(1,3-benzothiazol-2-yl)phenol
CID 174888047

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrachloro-3-hydroxycyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrachloro-3-hydroxycyclohepta-2,4,6-trien-1-one (CID 137273564) is 2-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrachloro-3-hydroxycyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrachloro-3-hydroxycyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrachloro-3-hydroxycyclohepta-2,4,6-trien-1-one is O=c1c(Cl)c(Cl)c(Cl)c(Cl)c(O)c1-c1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrachloro-3-hydroxycyclohepta-2,4,6-trien-1-one?
The InChIKey is WAOVVGMHPYBELF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H5Cl4NO2S/c15-8-9(16)11(18)13(21)7(12(20)10(8)17)14-19-5-3-1-2-4-6(5)22-14/h1-4,20H.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrachloro-3-hydroxycyclohepta-2,4,6-trien-1-one?
2-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrachloro-3-hydroxycyclohepta-2,4,6-trien-1-one has a molecular weight of 393.08 g/mol, XLogP of 5.64, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrachloro-3-hydroxycyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 137273564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).