1-[(3S)-2-[4-(dimethylamino)phenyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]propan-2-one

C18H20N2O3S — CID 25011234

IUPAC1-[(3S)-2-[4-(dimethylamino)phenyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]propan-2-one
SMILESCC(=O)C[C@H]1c2ccccc2S(=O)(=O)N1c1ccc(N(C)C)cc1
InChIInChI=1S/C18H20N2O3S/c1-13(21)12-17-16-6-4-5-7-18(16)24(22,23)20(17)15-10-8-14(9-11-15)19(2)3/h4-11,17H,12H2,1-3H3/t17-/m0/s1
InChIKeyXFZIRJPNWXFZOA-KRWDZBQOSA-N
MW344.44 g/mol
LogP2.98
Rot. Bonds4

About 1-[(3S)-2-[4-(dimethylamino)phenyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]propan-2-one

1-[(3S)-2-[4-(dimethylamino)phenyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]propan-2-one (PubChem CID 25011234) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is 1-[(3S)-2-[4-(dimethylamino)phenyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]propan-2-one.

Molecular Properties

Compound Name1-[(3S)-2-[4-(dimethylamino)phenyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]propan-2-one
PubChem CID25011234
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Name1-[(3S)-2-[4-(dimethylamino)phenyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]propan-2-one
SMILESCC(=O)C[C@H]1c2ccccc2S(=O)(=O)N1c1ccc(N(C)C)cc1
InChIInChI=1S/C18H20N2O3S/c1-13(21)12-17-16-6-4-5-7-18(16)24(22,23)20(17)15-10-8-14(9-11-15)19(2)3/h4-11,17H,12H2,1-3H3/t17-/m0/s1
InChIKeyXFZIRJPNWXFZOA-KRWDZBQOSA-N
XLogP2.98
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-2-[4-(dimethylamino)phenyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]propan-2-one?
The IUPAC name of 1-[(3S)-2-[4-(dimethylamino)phenyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]propan-2-one (CID 25011234) is 1-[(3S)-2-[4-(dimethylamino)phenyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]propan-2-one.
What is the SMILES notation for 1-[(3S)-2-[4-(dimethylamino)phenyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]propan-2-one?
The canonical SMILES for 1-[(3S)-2-[4-(dimethylamino)phenyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]propan-2-one is CC(=O)C[C@H]1c2ccccc2S(=O)(=O)N1c1ccc(N(C)C)cc1.
What is the InChIKey of 1-[(3S)-2-[4-(dimethylamino)phenyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]propan-2-one?
The InChIKey is XFZIRJPNWXFZOA-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-13(21)12-17-16-6-4-5-7-18(16)24(22,23)20(17)15-10-8-14(9-11-15)19(2)3/h4-11,17H,12H2,1-3H3/t17-/m0/s1.
What are the key properties of 1-[(3S)-2-[4-(dimethylamino)phenyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]propan-2-one?
1-[(3S)-2-[4-(dimethylamino)phenyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]propan-2-one has a molecular weight of 344.44 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-2-[4-(dimethylamino)phenyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]propan-2-one is sourced from PubChem (CID 25011234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).