ethyl 2-[3-[[5-(3,5-dichloro-2-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]-9-oxoacridin-10-yl]acetate

C26H19Cl2N5O5S — CID 135514501

IUPACethyl 2-[3-[[5-(3,5-dichloro-2-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]-9-oxoacridin-10-yl]acetate
SMILESCCOC(=O)Cn1c2ccccc2c(=O)c2ccc(NC(=O)Nc3nnc(-c4cc(Cl)cc(Cl)c4O)s3)cc21
InChIInChI=1S/C26H19Cl2N5O5S/c1-2-38-21(34)12-33-19-6-4-3-5-15(19)22(35)16-8-7-14(11-20(16)33)29-25(37)30-26-32-31-24(39-26)17-9-13(27)10-18(28)23(17)36/h3-11,36H,2,12H2,1H3,(H2,29,30,32,37)
InChIKeyCIBKFWBHQTWGKC-UHFFFAOYSA-N
MW584.44 g/mol
LogP5.89
Rot. Bonds6

About ethyl 2-[3-[[5-(3,5-dichloro-2-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]-9-oxoacridin-10-yl]acetate

ethyl 2-[3-[[5-(3,5-dichloro-2-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]-9-oxoacridin-10-yl]acetate (PubChem CID 135514501) has the molecular formula C26H19Cl2N5O5S and a molecular weight of 584.44 g/mol. Its IUPAC name is ethyl 2-[3-[[5-(3,5-dichloro-2-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]-9-oxoacridin-10-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[[5-(3,5-dichloro-2-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]-9-oxoacridin-10-yl]acetate
PubChem CID135514501
Molecular FormulaC26H19Cl2N5O5S
Molecular Weight584.44 g/mol
Exact Mass583.05
IUPAC Nameethyl 2-[3-[[5-(3,5-dichloro-2-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]-9-oxoacridin-10-yl]acetate
SMILESCCOC(=O)Cn1c2ccccc2c(=O)c2ccc(NC(=O)Nc3nnc(-c4cc(Cl)cc(Cl)c4O)s3)cc21
InChIInChI=1S/C26H19Cl2N5O5S/c1-2-38-21(34)12-33-19-6-4-3-5-15(19)22(35)16-8-7-14(11-20(16)33)29-25(37)30-26-32-31-24(39-26)17-9-13(27)10-18(28)23(17)36/h3-11,36H,2,12H2,1H3,(H2,29,30,32,37)
InChIKeyCIBKFWBHQTWGKC-UHFFFAOYSA-N
XLogP5.89
TPSA135.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.44
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[[5-(3,5-dichloro-2-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]-9-oxoacridin-10-yl]acetate?
The IUPAC name of ethyl 2-[3-[[5-(3,5-dichloro-2-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]-9-oxoacridin-10-yl]acetate (CID 135514501) is ethyl 2-[3-[[5-(3,5-dichloro-2-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]-9-oxoacridin-10-yl]acetate.
What is the SMILES notation for ethyl 2-[3-[[5-(3,5-dichloro-2-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]-9-oxoacridin-10-yl]acetate?
The canonical SMILES for ethyl 2-[3-[[5-(3,5-dichloro-2-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]-9-oxoacridin-10-yl]acetate is CCOC(=O)Cn1c2ccccc2c(=O)c2ccc(NC(=O)Nc3nnc(-c4cc(Cl)cc(Cl)c4O)s3)cc21.
What is the InChIKey of ethyl 2-[3-[[5-(3,5-dichloro-2-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]-9-oxoacridin-10-yl]acetate?
The InChIKey is CIBKFWBHQTWGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19Cl2N5O5S/c1-2-38-21(34)12-33-19-6-4-3-5-15(19)22(35)16-8-7-14(11-20(16)33)29-25(37)30-26-32-31-24(39-26)17-9-13(27)10-18(28)23(17)36/h3-11,36H,2,12H2,1H3,(H2,29,30,32,37).
What are the key properties of ethyl 2-[3-[[5-(3,5-dichloro-2-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]-9-oxoacridin-10-yl]acetate?
ethyl 2-[3-[[5-(3,5-dichloro-2-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]-9-oxoacridin-10-yl]acetate has a molecular weight of 584.44 g/mol, XLogP of 5.89, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[[5-(3,5-dichloro-2-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]-9-oxoacridin-10-yl]acetate is sourced from PubChem (CID 135514501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).