methyl 4-[[5-[[2-(2-methoxy-4-prop-1-enylphenoxy)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate

C23H23N3O5S2 — CID 4816052

IUPACmethyl 4-[[5-[[2-(2-methoxy-4-prop-1-enylphenoxy)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
SMILESCC=Cc1ccc(OCC(=O)Nc2nnc(SCc3ccc(C(=O)OC)cc3)s2)c(OC)c1
InChIInChI=1S/C23H23N3O5S2/c1-4-5-15-8-11-18(19(12-15)29-2)31-13-20(27)24-22-25-26-23(33-22)32-14-16-6-9-17(10-7-16)21(28)30-3/h4-12H,13-14H2,1-3H3,(H,24,25,27)
InChIKeyIEQWVZUWYHPKJA-UHFFFAOYSA-N
MW485.59 g/mol
LogP4.68
Rot. Bonds10

About methyl 4-[[5-[[2-(2-methoxy-4-prop-1-enylphenoxy)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate

methyl 4-[[5-[[2-(2-methoxy-4-prop-1-enylphenoxy)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate (PubChem CID 4816052) has the molecular formula C23H23N3O5S2 and a molecular weight of 485.59 g/mol. Its IUPAC name is methyl 4-[[5-[[2-(2-methoxy-4-prop-1-enylphenoxy)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-[[2-(2-methoxy-4-prop-1-enylphenoxy)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
PubChem CID4816052
Molecular FormulaC23H23N3O5S2
Molecular Weight485.59 g/mol
Exact Mass485.11
IUPAC Namemethyl 4-[[5-[[2-(2-methoxy-4-prop-1-enylphenoxy)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
SMILESCC=Cc1ccc(OCC(=O)Nc2nnc(SCc3ccc(C(=O)OC)cc3)s2)c(OC)c1
InChIInChI=1S/C23H23N3O5S2/c1-4-5-15-8-11-18(19(12-15)29-2)31-13-20(27)24-22-25-26-23(33-22)32-14-16-6-9-17(10-7-16)21(28)30-3/h4-12H,13-14H2,1-3H3,(H,24,25,27)
InChIKeyIEQWVZUWYHPKJA-UHFFFAOYSA-N
XLogP4.68
TPSA99.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Analyze methyl 4-[[5-[[2-(2-methoxy-4-prop-1-enylphenoxy)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate with MolForge

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Related Compounds

(E)-N-[5-[(4-bromophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 44957916
methyl 4-[[5-[[2-(3-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 4810929
methyl 4-chloro-3-[[2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetyl]amino]benzoate
CID 18273621
N-[5-[(4-tert-butylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide
CID 1017461
(E)-3-(3,4-dimethoxyphenyl)-N-[5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 40827651
methyl 4-[[5-[(3,4-dimethylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 7944071
methyl 4-[[5-(acetylcarbamothioylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 2412832
2-(5-acetyl-2-methoxyphenyl)-N-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 16557207
methyl 4-[[5-[(4-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 4812449
(E)-3-(3,4-dimethoxyphenyl)-N-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 40832595
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 25497188
2-(5-acetyl-2-methoxyphenyl)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 43024646

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-[[2-(2-methoxy-4-prop-1-enylphenoxy)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate?
The IUPAC name of methyl 4-[[5-[[2-(2-methoxy-4-prop-1-enylphenoxy)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate (CID 4816052) is methyl 4-[[5-[[2-(2-methoxy-4-prop-1-enylphenoxy)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 4-[[5-[[2-(2-methoxy-4-prop-1-enylphenoxy)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate?
The canonical SMILES for methyl 4-[[5-[[2-(2-methoxy-4-prop-1-enylphenoxy)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate is CC=Cc1ccc(OCC(=O)Nc2nnc(SCc3ccc(C(=O)OC)cc3)s2)c(OC)c1.
What is the InChIKey of methyl 4-[[5-[[2-(2-methoxy-4-prop-1-enylphenoxy)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate?
The InChIKey is IEQWVZUWYHPKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5S2/c1-4-5-15-8-11-18(19(12-15)29-2)31-13-20(27)24-22-25-26-23(33-22)32-14-16-6-9-17(10-7-16)21(28)30-3/h4-12H,13-14H2,1-3H3,(H,24,25,27).
What are the key properties of methyl 4-[[5-[[2-(2-methoxy-4-prop-1-enylphenoxy)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate?
methyl 4-[[5-[[2-(2-methoxy-4-prop-1-enylphenoxy)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate has a molecular weight of 485.59 g/mol, XLogP of 4.68, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-[[2-(2-methoxy-4-prop-1-enylphenoxy)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate is sourced from PubChem (CID 4816052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).