3,4-dichloro-N-[3-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]-4,5-dimethyl-1,3-thiazol-2-ylidene]benzamide

C17H19Cl2N3O2S — CID 97413890

IUPAC3,4-dichloro-N-[3-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]-4,5-dimethyl-1,3-thiazol-2-ylidene]benzamide
SMILESCc1s/c(=N\C(=O)c2ccc(Cl)c(Cl)c2)n([C@@H](C)C(=O)N(C)C)c1C
InChIInChI=1S/C17H19Cl2N3O2S/c1-9-11(3)25-17(22(9)10(2)16(24)21(4)5)20-15(23)12-6-7-13(18)14(19)8-12/h6-8,10H,1-5H3/b20-17-/t10-/m0/s1
InChIKeySDFQITKQBPLKDY-IQBMZCKMSA-N
MW400.33 g/mol
LogP3.86
Rot. Bonds3

About 3,4-dichloro-N-[3-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]-4,5-dimethyl-1,3-thiazol-2-ylidene]benzamide

3,4-dichloro-N-[3-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]-4,5-dimethyl-1,3-thiazol-2-ylidene]benzamide (PubChem CID 97413890) has the molecular formula C17H19Cl2N3O2S and a molecular weight of 400.33 g/mol. Its IUPAC name is 3,4-dichloro-N-[3-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]-4,5-dimethyl-1,3-thiazol-2-ylidene]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[3-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]-4,5-dimethyl-1,3-thiazol-2-ylidene]benzamide
PubChem CID97413890
Molecular FormulaC17H19Cl2N3O2S
Molecular Weight400.33 g/mol
Exact Mass399.06
IUPAC Name3,4-dichloro-N-[3-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]-4,5-dimethyl-1,3-thiazol-2-ylidene]benzamide
SMILESCc1s/c(=N\C(=O)c2ccc(Cl)c(Cl)c2)n([C@@H](C)C(=O)N(C)C)c1C
InChIInChI=1S/C17H19Cl2N3O2S/c1-9-11(3)25-17(22(9)10(2)16(24)21(4)5)20-15(23)12-6-7-13(18)14(19)8-12/h6-8,10H,1-5H3/b20-17-/t10-/m0/s1
InChIKeySDFQITKQBPLKDY-IQBMZCKMSA-N
XLogP3.86
TPSA54.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.33
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[3-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]-4,5-dimethyl-1,3-thiazol-2-ylidene]benzamide?
The IUPAC name of 3,4-dichloro-N-[3-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]-4,5-dimethyl-1,3-thiazol-2-ylidene]benzamide (CID 97413890) is 3,4-dichloro-N-[3-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]-4,5-dimethyl-1,3-thiazol-2-ylidene]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[3-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]-4,5-dimethyl-1,3-thiazol-2-ylidene]benzamide?
The canonical SMILES for 3,4-dichloro-N-[3-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]-4,5-dimethyl-1,3-thiazol-2-ylidene]benzamide is Cc1s/c(=N\C(=O)c2ccc(Cl)c(Cl)c2)n([C@@H](C)C(=O)N(C)C)c1C.
What is the InChIKey of 3,4-dichloro-N-[3-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]-4,5-dimethyl-1,3-thiazol-2-ylidene]benzamide?
The InChIKey is SDFQITKQBPLKDY-IQBMZCKMSA-N. The full InChI is InChI=1S/C17H19Cl2N3O2S/c1-9-11(3)25-17(22(9)10(2)16(24)21(4)5)20-15(23)12-6-7-13(18)14(19)8-12/h6-8,10H,1-5H3/b20-17-/t10-/m0/s1.
What are the key properties of 3,4-dichloro-N-[3-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]-4,5-dimethyl-1,3-thiazol-2-ylidene]benzamide?
3,4-dichloro-N-[3-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]-4,5-dimethyl-1,3-thiazol-2-ylidene]benzamide has a molecular weight of 400.33 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[3-[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]-4,5-dimethyl-1,3-thiazol-2-ylidene]benzamide is sourced from PubChem (CID 97413890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).