2-[[5-[(2-methoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid

C12H11N3O4S2 — CID 61285140

IUPAC2-[[5-[(2-methoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
SMILESCOc1ccccc1C(=O)Nc1nnc(SCC(=O)O)s1
InChIInChI=1S/C12H11N3O4S2/c1-19-8-5-3-2-4-7(8)10(18)13-11-14-15-12(21-11)20-6-9(16)17/h2-5H,6H2,1H3,(H,16,17)(H,13,14,18)
InChIKeyXZKSATHITPOKED-UHFFFAOYSA-N
MW325.37 g/mol
LogP1.98
Rot. Bonds6

About 2-[[5-[(2-methoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid

2-[[5-[(2-methoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid (PubChem CID 61285140) has the molecular formula C12H11N3O4S2 and a molecular weight of 325.37 g/mol. Its IUPAC name is 2-[[5-[(2-methoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-[(2-methoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
PubChem CID61285140
Molecular FormulaC12H11N3O4S2
Molecular Weight325.37 g/mol
Exact Mass325.02
IUPAC Name2-[[5-[(2-methoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
SMILESCOc1ccccc1C(=O)Nc1nnc(SCC(=O)O)s1
InChIInChI=1S/C12H11N3O4S2/c1-19-8-5-3-2-4-7(8)10(18)13-11-14-15-12(21-11)20-6-9(16)17/h2-5H,6H2,1H3,(H,16,17)(H,13,14,18)
InChIKeyXZKSATHITPOKED-UHFFFAOYSA-N
XLogP1.98
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-difluorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide
CID 42805683
N-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
CID 1327176
N-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide
CID 42448265
N-[5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide
CID 42448243
2-ethoxy-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 872228
ethyl 2-[[5-[(2-phenoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 35770446
2-methoxy-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 24892667
1-N,2-N-bis(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)benzene-1,2-dicarboxamide
CID 3636543
2-methoxy-N-[5-[(1S)-1-phenylpropyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 1389058
2-[[5-[(2-fluoro-5-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 62516686
2-methoxy-N-[5-[2-[2-[5-[(2-methoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 3112374
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-methoxynaphthalene-2-carboxamide
CID 2634102

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2-methoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-[(2-methoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid (CID 61285140) is 2-[[5-[(2-methoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-[(2-methoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-[(2-methoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid is COc1ccccc1C(=O)Nc1nnc(SCC(=O)O)s1.
What is the InChIKey of 2-[[5-[(2-methoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The InChIKey is XZKSATHITPOKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4S2/c1-19-8-5-3-2-4-7(8)10(18)13-11-14-15-12(21-11)20-6-9(16)17/h2-5H,6H2,1H3,(H,16,17)(H,13,14,18).
What are the key properties of 2-[[5-[(2-methoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
2-[[5-[(2-methoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid has a molecular weight of 325.37 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2-methoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 61285140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).