N-(3,4-dimethylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide

C18H18N2O4S — CID 16803823

IUPACN-(3,4-dimethylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
SMILESCc1ccc(NC(=O)C(C)N2C(=O)c3ccccc3S2(=O)=O)cc1C
InChIInChI=1S/C18H18N2O4S/c1-11-8-9-14(10-12(11)2)19-17(21)13(3)20-18(22)15-6-4-5-7-16(15)25(20,23)24/h4-10,13H,1-3H3,(H,19,21)
InChIKeyLUXOCJGYSMPSIY-UHFFFAOYSA-N
MW358.42 g/mol
LogP2.48
Rot. Bonds3

About N-(3,4-dimethylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide

N-(3,4-dimethylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide (PubChem CID 16803823) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
PubChem CID16803823
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC NameN-(3,4-dimethylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
SMILESCc1ccc(NC(=O)C(C)N2C(=O)c3ccccc3S2(=O)=O)cc1C
InChIInChI=1S/C18H18N2O4S/c1-11-8-9-14(10-12(11)2)19-17(21)13(3)20-18(22)15-6-4-5-7-16(15)25(20,23)24/h4-10,13H,1-3H3,(H,19,21)
InChIKeyLUXOCJGYSMPSIY-UHFFFAOYSA-N
XLogP2.48
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-phenyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
CID 16803796
(2S)-N-(3-acetamidophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
CID 7600911
(2R)-N-(4-bromophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
CID 7423075
(2S)-N-(2,4,6-trimethylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
CID 7423161
4-[[(2R)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]benzamide
CID 7423194
(2S)-N-(4,6-dimethylpyrimidin-2-yl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
CID 7423165
(2R)-N-(2-methylsulfanylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
CID 7423097
(2R)-N-(3,4-dimethylphenyl)-2-pyrrol-1-ylpropanamide
CID 40796758
N-(methylcarbamoyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
CID 42901133
N-(2,3,4-trifluorophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
CID 16803844
N-(2-cyanophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
CID 16803812
(2S)-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
CID 7423180

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide?
The IUPAC name of N-(3,4-dimethylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide (CID 16803823) is N-(3,4-dimethylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide is Cc1ccc(NC(=O)C(C)N2C(=O)c3ccccc3S2(=O)=O)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide?
The InChIKey is LUXOCJGYSMPSIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S/c1-11-8-9-14(10-12(11)2)19-17(21)13(3)20-18(22)15-6-4-5-7-16(15)25(20,23)24/h4-10,13H,1-3H3,(H,19,21).
What are the key properties of N-(3,4-dimethylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide?
N-(3,4-dimethylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide has a molecular weight of 358.42 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 16803823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).