methyl 2-[[5-[[3-[(2-chlorophenyl)methoxy]benzoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

C19H16ClN3O4S2 — CID 100720072

IUPACmethyl 2-[[5-[[3-[(2-chlorophenyl)methoxy]benzoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(NC(=O)c2cccc(OCc3ccccc3Cl)c2)s1
InChIInChI=1S/C19H16ClN3O4S2/c1-26-16(24)11-28-19-23-22-18(29-19)21-17(25)12-6-4-7-14(9-12)27-10-13-5-2-3-8-15(13)20/h2-9H,10-11H2,1H3,(H,21,22,25)
InChIKeyFEOYCDBIMFRUAQ-UHFFFAOYSA-N
MW449.94 g/mol
LogP4.29
Rot. Bonds8

About methyl 2-[[5-[[3-[(2-chlorophenyl)methoxy]benzoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

methyl 2-[[5-[[3-[(2-chlorophenyl)methoxy]benzoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (PubChem CID 100720072) has the molecular formula C19H16ClN3O4S2 and a molecular weight of 449.94 g/mol. Its IUPAC name is methyl 2-[[5-[[3-[(2-chlorophenyl)methoxy]benzoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-[[3-[(2-chlorophenyl)methoxy]benzoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
PubChem CID100720072
Molecular FormulaC19H16ClN3O4S2
Molecular Weight449.94 g/mol
Exact Mass449.03
IUPAC Namemethyl 2-[[5-[[3-[(2-chlorophenyl)methoxy]benzoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(NC(=O)c2cccc(OCc3ccccc3Cl)c2)s1
InChIInChI=1S/C19H16ClN3O4S2/c1-26-16(24)11-28-19-23-22-18(29-19)21-17(25)12-6-4-7-14(9-12)27-10-13-5-2-3-8-15(13)20/h2-9H,10-11H2,1H3,(H,21,22,25)
InChIKeyFEOYCDBIMFRUAQ-UHFFFAOYSA-N
XLogP4.29
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.94
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-chlorophenyl)methoxy]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 100603324
N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-propoxybenzamide
CID 18864546
3-butoxy-N-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 2224724
3-[(2-chlorophenyl)methoxy]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 100735661
ethyl 2-[[5-[(3-phenylmethoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 35770449
methyl 2-[[5-[(3-chloro-4-methoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 100572536
N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzamide
CID 2413997
N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-ethoxybenzamide
CID 18864524
N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-methoxybenzamide
CID 18864521
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-methoxybenzamide
CID 872286
N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-propoxybenzamide
CID 18864525
3-[(2-chlorophenyl)methoxy]-N-(3-methoxyphenyl)benzamide
CID 30155561

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[[3-[(2-chlorophenyl)methoxy]benzoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[5-[[3-[(2-chlorophenyl)methoxy]benzoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (CID 100720072) is methyl 2-[[5-[[3-[(2-chlorophenyl)methoxy]benzoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[5-[[3-[(2-chlorophenyl)methoxy]benzoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[5-[[3-[(2-chlorophenyl)methoxy]benzoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is COC(=O)CSc1nnc(NC(=O)c2cccc(OCc3ccccc3Cl)c2)s1.
What is the InChIKey of methyl 2-[[5-[[3-[(2-chlorophenyl)methoxy]benzoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The InChIKey is FEOYCDBIMFRUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O4S2/c1-26-16(24)11-28-19-23-22-18(29-19)21-17(25)12-6-4-7-14(9-12)27-10-13-5-2-3-8-15(13)20/h2-9H,10-11H2,1H3,(H,21,22,25).
What are the key properties of methyl 2-[[5-[[3-[(2-chlorophenyl)methoxy]benzoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
methyl 2-[[5-[[3-[(2-chlorophenyl)methoxy]benzoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate has a molecular weight of 449.94 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-[[3-[(2-chlorophenyl)methoxy]benzoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 100720072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).