1-[[5-(4-methoxyphenyl)-1,1-dioxo-4-phenyl-1,2-thiazol-3-ylidene]amino]propan-2-ol

C19H20N2O4S — CID 136816464

IUPAC1-[[5-(4-methoxyphenyl)-1,1-dioxo-4-phenyl-1,2-thiazol-3-ylidene]amino]propan-2-ol
SMILESCOc1ccc(C2=C(c3ccccc3)/C(=N/CC(C)O)NS2(=O)=O)cc1
InChIInChI=1S/C19H20N2O4S/c1-13(22)12-20-19-17(14-6-4-3-5-7-14)18(26(23,24)21-19)15-8-10-16(25-2)11-9-15/h3-11,13,22H,12H2,1-2H3,(H,20,21)
InChIKeyACSJRZAKZSQFCF-UHFFFAOYSA-N
MW372.45 g/mol
LogP2.28
Rot. Bonds5

About 1-[[5-(4-methoxyphenyl)-1,1-dioxo-4-phenyl-1,2-thiazol-3-ylidene]amino]propan-2-ol

1-[[5-(4-methoxyphenyl)-1,1-dioxo-4-phenyl-1,2-thiazol-3-ylidene]amino]propan-2-ol (PubChem CID 136816464) has the molecular formula C19H20N2O4S and a molecular weight of 372.45 g/mol. Its IUPAC name is 1-[[5-(4-methoxyphenyl)-1,1-dioxo-4-phenyl-1,2-thiazol-3-ylidene]amino]propan-2-ol.

Molecular Properties

Compound Name1-[[5-(4-methoxyphenyl)-1,1-dioxo-4-phenyl-1,2-thiazol-3-ylidene]amino]propan-2-ol
PubChem CID136816464
Molecular FormulaC19H20N2O4S
Molecular Weight372.45 g/mol
Exact Mass372.11
IUPAC Name1-[[5-(4-methoxyphenyl)-1,1-dioxo-4-phenyl-1,2-thiazol-3-ylidene]amino]propan-2-ol
SMILESCOc1ccc(C2=C(c3ccccc3)/C(=N/CC(C)O)NS2(=O)=O)cc1
InChIInChI=1S/C19H20N2O4S/c1-13(22)12-20-19-17(14-6-4-3-5-7-14)18(26(23,24)21-19)15-8-10-16(25-2)11-9-15/h3-11,13,22H,12H2,1-2H3,(H,20,21)
InChIKeyACSJRZAKZSQFCF-UHFFFAOYSA-N
XLogP2.28
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-methoxyphenyl)-1,1-dioxo-4-phenyl-1,2-thiazol-3-ylidene]amino]propan-2-ol?
The IUPAC name of 1-[[5-(4-methoxyphenyl)-1,1-dioxo-4-phenyl-1,2-thiazol-3-ylidene]amino]propan-2-ol (CID 136816464) is 1-[[5-(4-methoxyphenyl)-1,1-dioxo-4-phenyl-1,2-thiazol-3-ylidene]amino]propan-2-ol.
What is the SMILES notation for 1-[[5-(4-methoxyphenyl)-1,1-dioxo-4-phenyl-1,2-thiazol-3-ylidene]amino]propan-2-ol?
The canonical SMILES for 1-[[5-(4-methoxyphenyl)-1,1-dioxo-4-phenyl-1,2-thiazol-3-ylidene]amino]propan-2-ol is COc1ccc(C2=C(c3ccccc3)/C(=N/CC(C)O)NS2(=O)=O)cc1.
What is the InChIKey of 1-[[5-(4-methoxyphenyl)-1,1-dioxo-4-phenyl-1,2-thiazol-3-ylidene]amino]propan-2-ol?
The InChIKey is ACSJRZAKZSQFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4S/c1-13(22)12-20-19-17(14-6-4-3-5-7-14)18(26(23,24)21-19)15-8-10-16(25-2)11-9-15/h3-11,13,22H,12H2,1-2H3,(H,20,21).
What are the key properties of 1-[[5-(4-methoxyphenyl)-1,1-dioxo-4-phenyl-1,2-thiazol-3-ylidene]amino]propan-2-ol?
1-[[5-(4-methoxyphenyl)-1,1-dioxo-4-phenyl-1,2-thiazol-3-ylidene]amino]propan-2-ol has a molecular weight of 372.45 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(4-methoxyphenyl)-1,1-dioxo-4-phenyl-1,2-thiazol-3-ylidene]amino]propan-2-ol is sourced from PubChem (CID 136816464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).