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

C18H18N2O4S — CID 7422966

IUPACN-ethyl-N-(3-methylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
SMILESCCN(C(=O)CN1C(=O)c2ccccc2S1(=O)=O)c1cccc(C)c1
InChIInChI=1S/C18H18N2O4S/c1-3-19(14-8-6-7-13(2)11-14)17(21)12-20-18(22)15-9-4-5-10-16(15)25(20,23)24/h4-11H,3,12H2,1-2H3
InChIKeyZDUBJTSCTCSLNW-UHFFFAOYSA-N
MW358.42 g/mol
LogP2.19
Rot. Bonds4

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

N-ethyl-N-(3-methylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide (PubChem CID 7422966) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is N-ethyl-N-(3-methylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound NameN-ethyl-N-(3-methylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
PubChem CID7422966
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC NameN-ethyl-N-(3-methylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
SMILESCCN(C(=O)CN1C(=O)c2ccccc2S1(=O)=O)c1cccc(C)c1
InChIInChI=1S/C18H18N2O4S/c1-3-19(14-8-6-7-13(2)11-14)17(21)12-20-18(22)15-9-4-5-10-16(15)25(20,23)24/h4-11H,3,12H2,1-2H3
InChIKeyZDUBJTSCTCSLNW-UHFFFAOYSA-N
XLogP2.19
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-propylbutanamide
CID 132943376
2-[2-(4-methylphenyl)-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 2815176
2-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]sulfanylacetic acid
CID 112684612
3-amino-N-ethyl-N-(3-methylphenyl)propanamide
CID 22692119
3-[3-(1,3-dioxoisoindol-2-yl)propyl]-1-ethyl-1-(3-methylphenyl)urea
CID 108889606
2-(4-amino-3,5-dimethylpyrazol-1-yl)-N-ethyl-N-(3-methylphenyl)acetamide
CID 61075325
N-ethyl-N,2-bis(3-methylphenyl)acetamide
CID 113099036
2-(N-acetyl-3-methylanilino)-N-ethyl-N-(3-methylphenyl)acetamide
CID 113167645
2-[4-(3-methylphenoxy)butyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 25018867
N-ethyl-2-(2-ethyl-4-oxoquinazolin-3-yl)-N-(3-methylphenyl)acetamide
CID 45030789
N-ethyl-N-(3-methylphenyl)carbamoyl chloride
CID 79001605
ethyl 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoate
CID 691185

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-(3-methylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
The IUPAC name of N-ethyl-N-(3-methylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide (CID 7422966) is N-ethyl-N-(3-methylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide.
What is the SMILES notation for N-ethyl-N-(3-methylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
The canonical SMILES for N-ethyl-N-(3-methylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide is CCN(C(=O)CN1C(=O)c2ccccc2S1(=O)=O)c1cccc(C)c1.
What is the InChIKey of N-ethyl-N-(3-methylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
The InChIKey is ZDUBJTSCTCSLNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S/c1-3-19(14-8-6-7-13(2)11-14)17(21)12-20-18(22)15-9-4-5-10-16(15)25(20,23)24/h4-11H,3,12H2,1-2H3.
What are the key properties of N-ethyl-N-(3-methylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
N-ethyl-N-(3-methylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide has a molecular weight of 358.42 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-(3-methylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 7422966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).