2-[(2-chlorophenyl)methyl]-6-iodo-1,1-dioxo-1,2-benzothiazol-3-one

C14H9ClINO3S — CID 79783762

IUPAC2-[(2-chlorophenyl)methyl]-6-iodo-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C1c2ccc(I)cc2S(=O)(=O)N1Cc1ccccc1Cl
InChIInChI=1S/C14H9ClINO3S/c15-12-4-2-1-3-9(12)8-17-14(18)11-6-5-10(16)7-13(11)21(17,19)20/h1-7H,8H2
InChIKeyRTPBRTMIBPHWQO-UHFFFAOYSA-N
MW433.65 g/mol
LogP3.29
Rot. Bonds2

About 2-[(2-chlorophenyl)methyl]-6-iodo-1,1-dioxo-1,2-benzothiazol-3-one

2-[(2-chlorophenyl)methyl]-6-iodo-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 79783762) has the molecular formula C14H9ClINO3S and a molecular weight of 433.65 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl]-6-iodo-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl]-6-iodo-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID79783762
Molecular FormulaC14H9ClINO3S
Molecular Weight433.65 g/mol
Exact Mass432.90
IUPAC Name2-[(2-chlorophenyl)methyl]-6-iodo-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C1c2ccc(I)cc2S(=O)(=O)N1Cc1ccccc1Cl
InChIInChI=1S/C14H9ClINO3S/c15-12-4-2-1-3-9(12)8-17-14(18)11-6-5-10(16)7-13(11)21(17,19)20/h1-7H,8H2
InChIKeyRTPBRTMIBPHWQO-UHFFFAOYSA-N
XLogP3.29
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.65
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl]-6-iodo-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-[(2-chlorophenyl)methyl]-6-iodo-1,1-dioxo-1,2-benzothiazol-3-one (CID 79783762) is 2-[(2-chlorophenyl)methyl]-6-iodo-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl]-6-iodo-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[(2-chlorophenyl)methyl]-6-iodo-1,1-dioxo-1,2-benzothiazol-3-one is O=C1c2ccc(I)cc2S(=O)(=O)N1Cc1ccccc1Cl.
What is the InChIKey of 2-[(2-chlorophenyl)methyl]-6-iodo-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is RTPBRTMIBPHWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClINO3S/c15-12-4-2-1-3-9(12)8-17-14(18)11-6-5-10(16)7-13(11)21(17,19)20/h1-7H,8H2.
What are the key properties of 2-[(2-chlorophenyl)methyl]-6-iodo-1,1-dioxo-1,2-benzothiazol-3-one?
2-[(2-chlorophenyl)methyl]-6-iodo-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 433.65 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl]-6-iodo-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 79783762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).