N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide

C19H16N4O6S3 — CID 16803850

IUPACN-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
SMILESCC(C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)N1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C19H16N4O6S3/c1-12(23-18(25)15-4-2-3-5-16(15)32(23,28)29)17(24)21-13-6-8-14(9-7-13)31(26,27)22-19-20-10-11-30-19/h2-12H,1H3,(H,20,22)(H,21,24)
InChIKeyOWIASNNEMSRJRX-UHFFFAOYSA-N
MW492.56 g/mol
LogP2.12
Rot. Bonds6

About N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide

N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide (PubChem CID 16803850) has the molecular formula C19H16N4O6S3 and a molecular weight of 492.56 g/mol. Its IUPAC name is N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide.

Molecular Properties

Compound NameN-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
PubChem CID16803850
Molecular FormulaC19H16N4O6S3
Molecular Weight492.56 g/mol
Exact Mass492.02
IUPAC NameN-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
SMILESCC(C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)N1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C19H16N4O6S3/c1-12(23-18(25)15-4-2-3-5-16(15)32(23,28)29)17(24)21-13-6-8-14(9-7-13)31(26,27)22-19-20-10-11-30-19/h2-12H,1H3,(H,20,22)(H,21,24)
InChIKeyOWIASNNEMSRJRX-UHFFFAOYSA-N
XLogP2.12
TPSA142.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.56
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide?
The IUPAC name of N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide (CID 16803850) is N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide.
What is the SMILES notation for N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide?
The canonical SMILES for N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide is CC(C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)N1C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide?
The InChIKey is OWIASNNEMSRJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O6S3/c1-12(23-18(25)15-4-2-3-5-16(15)32(23,28)29)17(24)21-13-6-8-14(9-7-13)31(26,27)22-19-20-10-11-30-19/h2-12H,1H3,(H,20,22)(H,21,24).
What are the key properties of N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide?
N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide has a molecular weight of 492.56 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 16803850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).