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

C16H13ClN2O4S — CID 1019053

IUPACN-(4-chlorophenyl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
SMILESO=C(CCN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C16H13ClN2O4S/c17-11-5-7-12(8-6-11)18-15(20)9-10-19-16(21)13-3-1-2-4-14(13)24(19,22)23/h1-8H,9-10H2,(H,18,20)
InChIKeyHXXWFDBZPJRLID-UHFFFAOYSA-N
MW364.81 g/mol
LogP2.51
Rot. Bonds4

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

N-(4-chlorophenyl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide (PubChem CID 1019053) has the molecular formula C16H13ClN2O4S and a molecular weight of 364.81 g/mol. Its IUPAC name is N-(4-chlorophenyl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
PubChem CID1019053
Molecular FormulaC16H13ClN2O4S
Molecular Weight364.81 g/mol
Exact Mass364.03
IUPAC NameN-(4-chlorophenyl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
SMILESO=C(CCN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C16H13ClN2O4S/c17-11-5-7-12(8-6-11)18-15(20)9-10-19-16(21)13-3-1-2-4-14(13)24(19,22)23/h1-8H,9-10H2,(H,18,20)
InChIKeyHXXWFDBZPJRLID-UHFFFAOYSA-N
XLogP2.51
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.81
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide?
The IUPAC name of N-(4-chlorophenyl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide (CID 1019053) is N-(4-chlorophenyl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide.
What is the SMILES notation for N-(4-chlorophenyl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide?
The canonical SMILES for N-(4-chlorophenyl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide is O=C(CCN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc(Cl)cc1.
What is the InChIKey of N-(4-chlorophenyl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide?
The InChIKey is HXXWFDBZPJRLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O4S/c17-11-5-7-12(8-6-11)18-15(20)9-10-19-16(21)13-3-1-2-4-14(13)24(19,22)23/h1-8H,9-10H2,(H,18,20).
What are the key properties of N-(4-chlorophenyl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide?
N-(4-chlorophenyl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide has a molecular weight of 364.81 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 1019053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).