N-[5-[(4-methoxyphenyl)disulfanyl]-1,3,4-thiadiazol-2-yl]acetamide

C11H11N3O2S3 — CID 71681556

IUPACN-[5-[(4-methoxyphenyl)disulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCOc1ccc(SSc2nnc(NC(C)=O)s2)cc1
InChIInChI=1S/C11H11N3O2S3/c1-7(15)12-10-13-14-11(17-10)19-18-9-5-3-8(16-2)4-6-9/h3-6H,1-2H3,(H,12,13,15)
InChIKeyKYWISNMEIKBGKG-UHFFFAOYSA-N
MW313.43 g/mol
LogP3.30
Rot. Bonds5

About N-[5-[(4-methoxyphenyl)disulfanyl]-1,3,4-thiadiazol-2-yl]acetamide

N-[5-[(4-methoxyphenyl)disulfanyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 71681556) has the molecular formula C11H11N3O2S3 and a molecular weight of 313.43 g/mol. Its IUPAC name is N-[5-[(4-methoxyphenyl)disulfanyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[(4-methoxyphenyl)disulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID71681556
Molecular FormulaC11H11N3O2S3
Molecular Weight313.43 g/mol
Exact Mass313.00
IUPAC NameN-[5-[(4-methoxyphenyl)disulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCOc1ccc(SSc2nnc(NC(C)=O)s2)cc1
InChIInChI=1S/C11H11N3O2S3/c1-7(15)12-10-13-14-11(17-10)19-18-9-5-3-8(16-2)4-6-9/h3-6H,1-2H3,(H,12,13,15)
InChIKeyKYWISNMEIKBGKG-UHFFFAOYSA-N
XLogP3.30
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
CID 12508301
2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 897625
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methoxybenzamide
CID 735257
N-[5-[2-(4-methoxyphenoxy)ethyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 71946087
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-methoxyphenyl)sulfanylacetamide
CID 30996869
1-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)urea
CID 7587123
N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 6919150
S-[5-[(4-methoxyphenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl] butanethioate
CID 3033724
2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-2-hydroxyacetic acid
CID 175149624
N-[5-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 110656527
3-(4-methoxyphenyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 8697334
3-(4-methoxyphenyl)sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
CID 51277676

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-methoxyphenyl)disulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of N-[5-[(4-methoxyphenyl)disulfanyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 71681556) is N-[5-[(4-methoxyphenyl)disulfanyl]-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[(4-methoxyphenyl)disulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[(4-methoxyphenyl)disulfanyl]-1,3,4-thiadiazol-2-yl]acetamide is COc1ccc(SSc2nnc(NC(C)=O)s2)cc1.
What is the InChIKey of N-[5-[(4-methoxyphenyl)disulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is KYWISNMEIKBGKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2S3/c1-7(15)12-10-13-14-11(17-10)19-18-9-5-3-8(16-2)4-6-9/h3-6H,1-2H3,(H,12,13,15).
What are the key properties of N-[5-[(4-methoxyphenyl)disulfanyl]-1,3,4-thiadiazol-2-yl]acetamide?
N-[5-[(4-methoxyphenyl)disulfanyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 313.43 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-methoxyphenyl)disulfanyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 71681556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).