N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide

C18H17ClN2O4S2 — CID 3154523

IUPACN-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
SMILESO=C(CN1C(=O)c2ccccc2S1(=O)=O)NCCSCc1ccccc1Cl
InChIInChI=1S/C18H17ClN2O4S2/c19-15-7-3-1-5-13(15)12-26-10-9-20-17(22)11-21-18(23)14-6-2-4-8-16(14)27(21,24)25/h1-8H,9-12H2,(H,20,22)
InChIKeyPDJDOKUANZSBLT-UHFFFAOYSA-N
MW424.93 g/mol
LogP2.53
Rot. Bonds7

About N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide

N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide (PubChem CID 3154523) has the molecular formula C18H17ClN2O4S2 and a molecular weight of 424.93 g/mol. Its IUPAC name is N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound NameN-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
PubChem CID3154523
Molecular FormulaC18H17ClN2O4S2
Molecular Weight424.93 g/mol
Exact Mass424.03
IUPAC NameN-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
SMILESO=C(CN1C(=O)c2ccccc2S1(=O)=O)NCCSCc1ccccc1Cl
InChIInChI=1S/C18H17ClN2O4S2/c19-15-7-3-1-5-13(15)12-26-10-9-20-17(22)11-21-18(23)14-6-2-4-8-16(14)27(21,24)25/h1-8H,9-12H2,(H,20,22)
InChIKeyPDJDOKUANZSBLT-UHFFFAOYSA-N
XLogP2.53
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.93
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
The IUPAC name of N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide (CID 3154523) is N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide.
What is the SMILES notation for N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
The canonical SMILES for N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide is O=C(CN1C(=O)c2ccccc2S1(=O)=O)NCCSCc1ccccc1Cl.
What is the InChIKey of N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
The InChIKey is PDJDOKUANZSBLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O4S2/c19-15-7-3-1-5-13(15)12-26-10-9-20-17(22)11-21-18(23)14-6-2-4-8-16(14)27(21,24)25/h1-8H,9-12H2,(H,20,22).
What are the key properties of N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide has a molecular weight of 424.93 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 3154523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).