N-[2-(4-methylphenyl)sulfanylethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide

C18H18N2O4S2 — CID 646760

IUPACN-[2-(4-methylphenyl)sulfanylethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
SMILESCc1ccc(SCCNC(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C18H18N2O4S2/c1-13-6-8-14(9-7-13)25-11-10-19-17(21)12-20-18(22)15-4-2-3-5-16(15)26(20,23)24/h2-9H,10-12H2,1H3,(H,19,21)
InChIKeyKCLMKEIECGCIDX-UHFFFAOYSA-N
MW390.49 g/mol
LogP2.05
Rot. Bonds6

About N-[2-(4-methylphenyl)sulfanylethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide

N-[2-(4-methylphenyl)sulfanylethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide (PubChem CID 646760) has the molecular formula C18H18N2O4S2 and a molecular weight of 390.49 g/mol. Its IUPAC name is N-[2-(4-methylphenyl)sulfanylethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound NameN-[2-(4-methylphenyl)sulfanylethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
PubChem CID646760
Molecular FormulaC18H18N2O4S2
Molecular Weight390.49 g/mol
Exact Mass390.07
IUPAC NameN-[2-(4-methylphenyl)sulfanylethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
SMILESCc1ccc(SCCNC(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C18H18N2O4S2/c1-13-6-8-14(9-7-13)25-11-10-19-17(21)12-20-18(22)15-4-2-3-5-16(15)26(20,23)24/h2-9H,10-12H2,1H3,(H,19,21)
InChIKeyKCLMKEIECGCIDX-UHFFFAOYSA-N
XLogP2.05
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 52.05
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-(4-methylphenyl)sulfanylethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
The IUPAC name of N-[2-(4-methylphenyl)sulfanylethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide (CID 646760) is N-[2-(4-methylphenyl)sulfanylethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide.
What is the SMILES notation for N-[2-(4-methylphenyl)sulfanylethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
The canonical SMILES for N-[2-(4-methylphenyl)sulfanylethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide is Cc1ccc(SCCNC(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1.
What is the InChIKey of N-[2-(4-methylphenyl)sulfanylethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
The InChIKey is KCLMKEIECGCIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S2/c1-13-6-8-14(9-7-13)25-11-10-19-17(21)12-20-18(22)15-4-2-3-5-16(15)26(20,23)24/h2-9H,10-12H2,1H3,(H,19,21).
What are the key properties of N-[2-(4-methylphenyl)sulfanylethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
N-[2-(4-methylphenyl)sulfanylethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide has a molecular weight of 390.49 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylphenyl)sulfanylethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 646760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).