4,6,7-trichloro-3H-1,3-benzothiazol-2-one

C7H2Cl3NOS — CID 91810908

IUPAC4,6,7-trichloro-3H-1,3-benzothiazol-2-one
SMILESO=c1[nH]c2c(Cl)cc(Cl)c(Cl)c2s1
InChIInChI=1S/C7H2Cl3NOS/c8-2-1-3(9)5-6(4(2)10)13-7(12)11-5/h1H,(H,11,12)
InChIKeySDMDWUGHXHPRHI-UHFFFAOYSA-N
MW254.53 g/mol
LogP3.55
Rot. Bonds

About 4,6,7-trichloro-3H-1,3-benzothiazol-2-one

4,6,7-trichloro-3H-1,3-benzothiazol-2-one (PubChem CID 91810908) has the molecular formula C7H2Cl3NOS and a molecular weight of 254.53 g/mol. Its IUPAC name is 4,6,7-trichloro-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name4,6,7-trichloro-3H-1,3-benzothiazol-2-one
PubChem CID91810908
Molecular FormulaC7H2Cl3NOS
Molecular Weight254.53 g/mol
Exact Mass252.89
IUPAC Name4,6,7-trichloro-3H-1,3-benzothiazol-2-one
SMILESO=c1[nH]c2c(Cl)cc(Cl)c(Cl)c2s1
InChIInChI=1S/C7H2Cl3NOS/c8-2-1-3(9)5-6(4(2)10)13-7(12)11-5/h1H,(H,11,12)
InChIKeySDMDWUGHXHPRHI-UHFFFAOYSA-N
XLogP3.55
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.53
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,6,7-trichloro-3H-1,3-benzothiazol-2-one?
The IUPAC name of 4,6,7-trichloro-3H-1,3-benzothiazol-2-one (CID 91810908) is 4,6,7-trichloro-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 4,6,7-trichloro-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 4,6,7-trichloro-3H-1,3-benzothiazol-2-one is O=c1[nH]c2c(Cl)cc(Cl)c(Cl)c2s1.
What is the InChIKey of 4,6,7-trichloro-3H-1,3-benzothiazol-2-one?
The InChIKey is SDMDWUGHXHPRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2Cl3NOS/c8-2-1-3(9)5-6(4(2)10)13-7(12)11-5/h1H,(H,11,12).
What are the key properties of 4,6,7-trichloro-3H-1,3-benzothiazol-2-one?
4,6,7-trichloro-3H-1,3-benzothiazol-2-one has a molecular weight of 254.53 g/mol, XLogP of 3.55, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,7-trichloro-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 91810908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).