methyl 2-[[5-[(3-chloro-4-methoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

C13H12ClN3O4S2 — CID 100572536

IUPACmethyl 2-[[5-[(3-chloro-4-methoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(NC(=O)c2ccc(OC)c(Cl)c2)s1
InChIInChI=1S/C13H12ClN3O4S2/c1-20-9-4-3-7(5-8(9)14)11(19)15-12-16-17-13(23-12)22-6-10(18)21-2/h3-5H,6H2,1-2H3,(H,15,16,19)
InChIKeyCTNZZOGIDLPEKD-UHFFFAOYSA-N
MW373.84 g/mol
LogP2.72
Rot. Bonds6

About methyl 2-[[5-[(3-chloro-4-methoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

methyl 2-[[5-[(3-chloro-4-methoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (PubChem CID 100572536) has the molecular formula C13H12ClN3O4S2 and a molecular weight of 373.84 g/mol. Its IUPAC name is methyl 2-[[5-[(3-chloro-4-methoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-[(3-chloro-4-methoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
PubChem CID100572536
Molecular FormulaC13H12ClN3O4S2
Molecular Weight373.84 g/mol
Exact Mass373.00
IUPAC Namemethyl 2-[[5-[(3-chloro-4-methoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(NC(=O)c2ccc(OC)c(Cl)c2)s1
InChIInChI=1S/C13H12ClN3O4S2/c1-20-9-4-3-7(5-8(9)14)11(19)15-12-16-17-13(23-12)22-6-10(18)21-2/h3-5H,6H2,1-2H3,(H,15,16,19)
InChIKeyCTNZZOGIDLPEKD-UHFFFAOYSA-N
XLogP2.72
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.84
LogP ≤ 52.72
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

N-[5-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide
CID 40832792
methyl 2-[[5-[(4-iodobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 100733928
3-chloro-4-ethoxy-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 100692685
N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide
CID 3400271
N-[5-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide
CID 40832775
methyl 2-[[5-[[3-[(2-chlorophenyl)methoxy]benzoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 100720072
3-chloro-N-[5-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 40832549
4-chloro-N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 18561095
N-[5-[(4-tert-butylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide
CID 1017461
3-fluoro-4-methoxy-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 100615854
N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide
CID 23769335
1-(3-chloro-4-methoxyphenyl)-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 24562894

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[(3-chloro-4-methoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[5-[(3-chloro-4-methoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (CID 100572536) is methyl 2-[[5-[(3-chloro-4-methoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[5-[(3-chloro-4-methoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[5-[(3-chloro-4-methoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is COC(=O)CSc1nnc(NC(=O)c2ccc(OC)c(Cl)c2)s1.
What is the InChIKey of methyl 2-[[5-[(3-chloro-4-methoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The InChIKey is CTNZZOGIDLPEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O4S2/c1-20-9-4-3-7(5-8(9)14)11(19)15-12-16-17-13(23-12)22-6-10(18)21-2/h3-5H,6H2,1-2H3,(H,15,16,19).
What are the key properties of methyl 2-[[5-[(3-chloro-4-methoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
methyl 2-[[5-[(3-chloro-4-methoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate has a molecular weight of 373.84 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-[(3-chloro-4-methoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 100572536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).