N-(2-prop-1-en-2-ylphenyl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide

C19H18N2O4S — CID 1003709

IUPACN-(2-prop-1-en-2-ylphenyl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
SMILESC=C(C)c1ccccc1NC(=O)CCN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C19H18N2O4S/c1-13(2)14-7-3-5-9-16(14)20-18(22)11-12-21-19(23)15-8-4-6-10-17(15)26(21,24)25/h3-10H,1,11-12H2,2H3,(H,20,22)
InChIKeyIOXNZOBQOAKFJV-UHFFFAOYSA-N
MW370.43 g/mol
LogP2.89
Rot. Bonds5

About N-(2-prop-1-en-2-ylphenyl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide

N-(2-prop-1-en-2-ylphenyl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide (PubChem CID 1003709) has the molecular formula C19H18N2O4S and a molecular weight of 370.43 g/mol. Its IUPAC name is N-(2-prop-1-en-2-ylphenyl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide.

Molecular Properties

Compound NameN-(2-prop-1-en-2-ylphenyl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
PubChem CID1003709
Molecular FormulaC19H18N2O4S
Molecular Weight370.43 g/mol
Exact Mass370.10
IUPAC NameN-(2-prop-1-en-2-ylphenyl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
SMILESC=C(C)c1ccccc1NC(=O)CCN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C19H18N2O4S/c1-13(2)14-7-3-5-9-16(14)20-18(22)11-12-21-19(23)15-8-4-6-10-17(15)26(21,24)25/h3-10H,1,11-12H2,2H3,(H,20,22)
InChIKeyIOXNZOBQOAKFJV-UHFFFAOYSA-N
XLogP2.89
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-prop-1-en-2-ylphenyl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide?
The IUPAC name of N-(2-prop-1-en-2-ylphenyl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide (CID 1003709) is N-(2-prop-1-en-2-ylphenyl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide.
What is the SMILES notation for N-(2-prop-1-en-2-ylphenyl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide?
The canonical SMILES for N-(2-prop-1-en-2-ylphenyl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide is C=C(C)c1ccccc1NC(=O)CCN1C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of N-(2-prop-1-en-2-ylphenyl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide?
The InChIKey is IOXNZOBQOAKFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4S/c1-13(2)14-7-3-5-9-16(14)20-18(22)11-12-21-19(23)15-8-4-6-10-17(15)26(21,24)25/h3-10H,1,11-12H2,2H3,(H,20,22).
What are the key properties of N-(2-prop-1-en-2-ylphenyl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide?
N-(2-prop-1-en-2-ylphenyl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide has a molecular weight of 370.43 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-prop-1-en-2-ylphenyl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 1003709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).