[5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl (E)-3-quinolin-2-ylprop-2-enoate

C23H18N4O4S — CID 36578330

IUPAC[5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl (E)-3-quinolin-2-ylprop-2-enoate
SMILESCOc1ccc(NC(=O)c2nnc(COC(=O)/C=C/c3ccc4ccccc4n3)s2)cc1
InChIInChI=1S/C23H18N4O4S/c1-30-18-11-8-17(9-12-18)25-22(29)23-27-26-20(32-23)14-31-21(28)13-10-16-7-6-15-4-2-3-5-19(15)24-16/h2-13H,14H2,1H3,(H,25,29)/b13-10+
InChIKeyAZROMXYBEZQJRZ-JLHYYAGUSA-N
MW446.49 g/mol
LogP4.10
Rot. Bonds7

About [5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl (E)-3-quinolin-2-ylprop-2-enoate

[5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl (E)-3-quinolin-2-ylprop-2-enoate (PubChem CID 36578330) has the molecular formula C23H18N4O4S and a molecular weight of 446.49 g/mol. Its IUPAC name is [5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl (E)-3-quinolin-2-ylprop-2-enoate.

Molecular Properties

Compound Name[5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl (E)-3-quinolin-2-ylprop-2-enoate
PubChem CID36578330
Molecular FormulaC23H18N4O4S
Molecular Weight446.49 g/mol
Exact Mass446.10
IUPAC Name[5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl (E)-3-quinolin-2-ylprop-2-enoate
SMILESCOc1ccc(NC(=O)c2nnc(COC(=O)/C=C/c3ccc4ccccc4n3)s2)cc1
InChIInChI=1S/C23H18N4O4S/c1-30-18-11-8-17(9-12-18)25-22(29)23-27-26-20(32-23)14-31-21(28)13-10-16-7-6-15-4-2-3-5-19(15)24-16/h2-13H,14H2,1H3,(H,25,29)/b13-10+
InChIKeyAZROMXYBEZQJRZ-JLHYYAGUSA-N
XLogP4.10
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl 3-methylbenzoate
CID 55561360
methyl 3-quinolin-2-ylprop-2-enoate
CID 513392
[5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl 2-cyclopropylquinoline-4-carboxylate
CID 55601388
[5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl 4-(methoxymethyl)benzoate
CID 36581277
methyl 4-[[2-[(E)-3-quinolin-2-ylprop-2-enoyl]oxyacetyl]amino]benzoate
CID 40585025
[5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl 3-bromo-2-hydroxy-5-methylbenzoate
CID 55995258
5-[(2-bromophenyl)sulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 36584053
[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] (E)-3-quinolin-2-ylprop-2-enoate
CID 18266891
(3-fluoro-4-methoxyphenyl)methyl (E)-3-quinolin-2-ylprop-2-enoate
CID 2512219
5-[(2-fluorophenyl)sulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 52563359
5-[4-(benzylamino)-4-oxobutyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46320073
N-(4-methoxyphenyl)-5-[(4-methylquinolin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 36572520

Frequently Asked Questions

What is the IUPAC name of [5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl (E)-3-quinolin-2-ylprop-2-enoate?
The IUPAC name of [5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl (E)-3-quinolin-2-ylprop-2-enoate (CID 36578330) is [5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl (E)-3-quinolin-2-ylprop-2-enoate.
What is the SMILES notation for [5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl (E)-3-quinolin-2-ylprop-2-enoate?
The canonical SMILES for [5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl (E)-3-quinolin-2-ylprop-2-enoate is COc1ccc(NC(=O)c2nnc(COC(=O)/C=C/c3ccc4ccccc4n3)s2)cc1.
What is the InChIKey of [5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl (E)-3-quinolin-2-ylprop-2-enoate?
The InChIKey is AZROMXYBEZQJRZ-JLHYYAGUSA-N. The full InChI is InChI=1S/C23H18N4O4S/c1-30-18-11-8-17(9-12-18)25-22(29)23-27-26-20(32-23)14-31-21(28)13-10-16-7-6-15-4-2-3-5-19(15)24-16/h2-13H,14H2,1H3,(H,25,29)/b13-10+.
What are the key properties of [5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl (E)-3-quinolin-2-ylprop-2-enoate?
[5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl (E)-3-quinolin-2-ylprop-2-enoate has a molecular weight of 446.49 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl (E)-3-quinolin-2-ylprop-2-enoate is sourced from PubChem (CID 36578330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).