N-(3-chlorophenyl)-2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide

C23H14ClN3O3S2 — CID 3933321

IUPACN-(3-chlorophenyl)-2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nc2ccc(N3C(=O)c4ccccc4C3=O)cc2s1)Nc1cccc(Cl)c1
InChIInChI=1S/C23H14ClN3O3S2/c24-13-4-3-5-14(10-13)25-20(28)12-31-23-26-18-9-8-15(11-19(18)32-23)27-21(29)16-6-1-2-7-17(16)22(27)30/h1-11H,12H2,(H,25,28)
InChIKeyVWYPSRODMDKJLM-UHFFFAOYSA-N
MW479.97 g/mol
LogP5.48
Rot. Bonds5

About N-(3-chlorophenyl)-2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide

N-(3-chlorophenyl)-2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide (PubChem CID 3933321) has the molecular formula C23H14ClN3O3S2 and a molecular weight of 479.97 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide
PubChem CID3933321
Molecular FormulaC23H14ClN3O3S2
Molecular Weight479.97 g/mol
Exact Mass479.02
IUPAC NameN-(3-chlorophenyl)-2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nc2ccc(N3C(=O)c4ccccc4C3=O)cc2s1)Nc1cccc(Cl)c1
InChIInChI=1S/C23H14ClN3O3S2/c24-13-4-3-5-14(10-13)25-20(28)12-31-23-26-18-9-8-15(11-19(18)32-23)27-21(29)16-6-1-2-7-17(16)22(27)30/h1-11H,12H2,(H,25,28)
InChIKeyVWYPSRODMDKJLM-UHFFFAOYSA-N
XLogP5.48
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.97
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-chlorophenyl)-2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide (CID 3933321) is N-(3-chlorophenyl)-2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-chlorophenyl)-2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-chlorophenyl)-2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide is O=C(CSc1nc2ccc(N3C(=O)c4ccccc4C3=O)cc2s1)Nc1cccc(Cl)c1.
What is the InChIKey of N-(3-chlorophenyl)-2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide?
The InChIKey is VWYPSRODMDKJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClN3O3S2/c24-13-4-3-5-14(10-13)25-20(28)12-31-23-26-18-9-8-15(11-19(18)32-23)27-21(29)16-6-1-2-7-17(16)22(27)30/h1-11H,12H2,(H,25,28).
What are the key properties of N-(3-chlorophenyl)-2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide?
N-(3-chlorophenyl)-2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide has a molecular weight of 479.97 g/mol, XLogP of 5.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 3933321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).