N-(3-methylsulfanylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide

C16H14N2O4S2 — CID 1085635

IUPACN-(3-methylsulfanylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
SMILESCSc1cccc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)c1
InChIInChI=1S/C16H14N2O4S2/c1-23-12-6-4-5-11(9-12)17-15(19)10-18-16(20)13-7-2-3-8-14(13)24(18,21)22/h2-9H,10H2,1H3,(H,17,19)
InChIKeySJEWXUVWZOKLHW-UHFFFAOYSA-N
MW362.43 g/mol
LogP2.19
Rot. Bonds4

About N-(3-methylsulfanylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide

N-(3-methylsulfanylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide (PubChem CID 1085635) has the molecular formula C16H14N2O4S2 and a molecular weight of 362.43 g/mol. Its IUPAC name is N-(3-methylsulfanylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound NameN-(3-methylsulfanylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
PubChem CID1085635
Molecular FormulaC16H14N2O4S2
Molecular Weight362.43 g/mol
Exact Mass362.04
IUPAC NameN-(3-methylsulfanylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
SMILESCSc1cccc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)c1
InChIInChI=1S/C16H14N2O4S2/c1-23-12-6-4-5-11(9-12)17-15(19)10-18-16(20)13-7-2-3-8-14(13)24(18,21)22/h2-9H,10H2,1H3,(H,17,19)
InChIKeySJEWXUVWZOKLHW-UHFFFAOYSA-N
XLogP2.19
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfanylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
The IUPAC name of N-(3-methylsulfanylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide (CID 1085635) is N-(3-methylsulfanylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide.
What is the SMILES notation for N-(3-methylsulfanylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
The canonical SMILES for N-(3-methylsulfanylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide is CSc1cccc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)c1.
What is the InChIKey of N-(3-methylsulfanylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
The InChIKey is SJEWXUVWZOKLHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4S2/c1-23-12-6-4-5-11(9-12)17-15(19)10-18-16(20)13-7-2-3-8-14(13)24(18,21)22/h2-9H,10H2,1H3,(H,17,19).
What are the key properties of N-(3-methylsulfanylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
N-(3-methylsulfanylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide has a molecular weight of 362.43 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfanylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 1085635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).