[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate

C19H15ClN4O5S — CID 135583690

IUPAC[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
SMILESCC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)OCc1nnc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C19H15ClN4O5S/c1-11(21-17-14-4-2-3-5-15(14)30(26,27)24-17)19(25)28-10-16-22-23-18(29-16)12-6-8-13(20)9-7-12/h2-9,11H,10H2,1H3,(H,21,24)
InChIKeyCRQDCPAWQRHHGW-UHFFFAOYSA-N
MW446.87 g/mol
LogP2.56
Rot. Bonds5

About [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate

[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate (PubChem CID 135583690) has the molecular formula C19H15ClN4O5S and a molecular weight of 446.87 g/mol. Its IUPAC name is [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate.

Molecular Properties

Compound Name[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
PubChem CID135583690
Molecular FormulaC19H15ClN4O5S
Molecular Weight446.87 g/mol
Exact Mass446.05
IUPAC Name[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
SMILESCC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)OCc1nnc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C19H15ClN4O5S/c1-11(21-17-14-4-2-3-5-15(14)30(26,27)24-17)19(25)28-10-16-22-23-18(29-16)12-6-8-13(20)9-7-12/h2-9,11H,10H2,1H3,(H,21,24)
InChIKeyCRQDCPAWQRHHGW-UHFFFAOYSA-N
XLogP2.56
TPSA123.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.87
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?
The IUPAC name of [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate (CID 135583690) is [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate.
What is the SMILES notation for [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?
The canonical SMILES for [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate is CC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)OCc1nnc(-c2ccc(Cl)cc2)o1.
What is the InChIKey of [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?
The InChIKey is CRQDCPAWQRHHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN4O5S/c1-11(21-17-14-4-2-3-5-15(14)30(26,27)24-17)19(25)28-10-16-22-23-18(29-16)12-6-8-13(20)9-7-12/h2-9,11H,10H2,1H3,(H,21,24).
What are the key properties of [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate has a molecular weight of 446.87 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate is sourced from PubChem (CID 135583690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).