benzyl 3-acetyl-5-(2,5-difluorophenyl)-3'-prop-2-enylspiro[1,3,4-thiadiazole-2,4'-2,3-dihydroquinoline]-1'-carboxylate

C29H25F2N3O3S — CID 58274705

IUPACbenzyl 3-acetyl-5-(2,5-difluorophenyl)-3'-prop-2-enylspiro[1,3,4-thiadiazole-2,4'-2,3-dihydroquinoline]-1'-carboxylate
SMILESC=CCC1CN(C(=O)OCc2ccccc2)c2ccccc2C12SC(c1cc(F)ccc1F)=NN2C(C)=O
InChIInChI=1S/C29H25F2N3O3S/c1-3-9-21-17-33(28(36)37-18-20-10-5-4-6-11-20)26-13-8-7-12-24(26)29(21)34(19(2)35)32-27(38-29)23-16-22(30)14-15-25(23)31/h3-8,10-16,21H,1,9,17-18H2,2H3
InChIKeyRGOHPVQRVDZWFP-UHFFFAOYSA-N
MW533.60 g/mol
LogP6.42
Rot. Bonds5

About benzyl 3-acetyl-5-(2,5-difluorophenyl)-3'-prop-2-enylspiro[1,3,4-thiadiazole-2,4'-2,3-dihydroquinoline]-1'-carboxylate

benzyl 3-acetyl-5-(2,5-difluorophenyl)-3'-prop-2-enylspiro[1,3,4-thiadiazole-2,4'-2,3-dihydroquinoline]-1'-carboxylate (PubChem CID 58274705) has the molecular formula C29H25F2N3O3S and a molecular weight of 533.60 g/mol. Its IUPAC name is benzyl 3-acetyl-5-(2,5-difluorophenyl)-3'-prop-2-enylspiro[1,3,4-thiadiazole-2,4'-2,3-dihydroquinoline]-1'-carboxylate.

Molecular Properties

Compound Namebenzyl 3-acetyl-5-(2,5-difluorophenyl)-3'-prop-2-enylspiro[1,3,4-thiadiazole-2,4'-2,3-dihydroquinoline]-1'-carboxylate
PubChem CID58274705
Molecular FormulaC29H25F2N3O3S
Molecular Weight533.60 g/mol
Exact Mass533.16
IUPAC Namebenzyl 3-acetyl-5-(2,5-difluorophenyl)-3'-prop-2-enylspiro[1,3,4-thiadiazole-2,4'-2,3-dihydroquinoline]-1'-carboxylate
SMILESC=CCC1CN(C(=O)OCc2ccccc2)c2ccccc2C12SC(c1cc(F)ccc1F)=NN2C(C)=O
InChIInChI=1S/C29H25F2N3O3S/c1-3-9-21-17-33(28(36)37-18-20-10-5-4-6-11-20)26-13-8-7-12-24(26)29(21)34(19(2)35)32-27(38-29)23-16-22(30)14-15-25(23)31/h3-8,10-16,21H,1,9,17-18H2,2H3
InChIKeyRGOHPVQRVDZWFP-UHFFFAOYSA-N
XLogP6.42
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.60
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-acetyl-5-(2,5-difluorophenyl)-3'-prop-2-enylspiro[1,3,4-thiadiazole-2,4'-2,3-dihydroquinoline]-1'-carboxylate?
The IUPAC name of benzyl 3-acetyl-5-(2,5-difluorophenyl)-3'-prop-2-enylspiro[1,3,4-thiadiazole-2,4'-2,3-dihydroquinoline]-1'-carboxylate (CID 58274705) is benzyl 3-acetyl-5-(2,5-difluorophenyl)-3'-prop-2-enylspiro[1,3,4-thiadiazole-2,4'-2,3-dihydroquinoline]-1'-carboxylate.
What is the SMILES notation for benzyl 3-acetyl-5-(2,5-difluorophenyl)-3'-prop-2-enylspiro[1,3,4-thiadiazole-2,4'-2,3-dihydroquinoline]-1'-carboxylate?
The canonical SMILES for benzyl 3-acetyl-5-(2,5-difluorophenyl)-3'-prop-2-enylspiro[1,3,4-thiadiazole-2,4'-2,3-dihydroquinoline]-1'-carboxylate is C=CCC1CN(C(=O)OCc2ccccc2)c2ccccc2C12SC(c1cc(F)ccc1F)=NN2C(C)=O.
What is the InChIKey of benzyl 3-acetyl-5-(2,5-difluorophenyl)-3'-prop-2-enylspiro[1,3,4-thiadiazole-2,4'-2,3-dihydroquinoline]-1'-carboxylate?
The InChIKey is RGOHPVQRVDZWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F2N3O3S/c1-3-9-21-17-33(28(36)37-18-20-10-5-4-6-11-20)26-13-8-7-12-24(26)29(21)34(19(2)35)32-27(38-29)23-16-22(30)14-15-25(23)31/h3-8,10-16,21H,1,9,17-18H2,2H3.
What are the key properties of benzyl 3-acetyl-5-(2,5-difluorophenyl)-3'-prop-2-enylspiro[1,3,4-thiadiazole-2,4'-2,3-dihydroquinoline]-1'-carboxylate?
benzyl 3-acetyl-5-(2,5-difluorophenyl)-3'-prop-2-enylspiro[1,3,4-thiadiazole-2,4'-2,3-dihydroquinoline]-1'-carboxylate has a molecular weight of 533.60 g/mol, XLogP of 6.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-acetyl-5-(2,5-difluorophenyl)-3'-prop-2-enylspiro[1,3,4-thiadiazole-2,4'-2,3-dihydroquinoline]-1'-carboxylate is sourced from PubChem (CID 58274705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).