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

C12H11ClN4O3S2 — CID 7587522

IUPACmethyl 2-[[5-[(4-chlorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(NC(=O)Nc2ccc(Cl)cc2)s1
InChIInChI=1S/C12H11ClN4O3S2/c1-20-9(18)6-21-12-17-16-11(22-12)15-10(19)14-8-4-2-7(13)3-5-8/h2-5H,6H2,1H3,(H2,14,15,16,19)
InChIKeyOVIGTZBRPODJOK-UHFFFAOYSA-N
MW358.83 g/mol
LogP3.10
Rot. Bonds5

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

methyl 2-[[5-[(4-chlorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (PubChem CID 7587522) has the molecular formula C12H11ClN4O3S2 and a molecular weight of 358.83 g/mol. Its IUPAC name is methyl 2-[[5-[(4-chlorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-[(4-chlorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
PubChem CID7587522
Molecular FormulaC12H11ClN4O3S2
Molecular Weight358.83 g/mol
Exact Mass358.00
IUPAC Namemethyl 2-[[5-[(4-chlorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(NC(=O)Nc2ccc(Cl)cc2)s1
InChIInChI=1S/C12H11ClN4O3S2/c1-20-9(18)6-21-12-17-16-11(22-12)15-10(19)14-8-4-2-7(13)3-5-8/h2-5H,6H2,1H3,(H2,14,15,16,19)
InChIKeyOVIGTZBRPODJOK-UHFFFAOYSA-N
XLogP3.10
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.83
LogP ≤ 53.10
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

methyl 2-[[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 41017055
1-(4-chlorophenyl)-3-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea
CID 7587491
2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-chlorophenyl)acetamide
CID 7385409
methyl 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 853220
1-(4-chlorophenyl)-3-[5-(1,3-dioxolan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea
CID 7587568
methyl 2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 2589094
1-(4-chlorophenyl)-3-[5-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea
CID 7587518
(2R)-2-[[5-[(4-chlorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
CID 7587542
N-(4-acetamidophenyl)-2-[[5-[(4-fluorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 16823373
methyl 2-[[5-[(4-iodobenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 100733928
1-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)urea
CID 7587123
methyl 2-[[5-[[1-[(4-chlorophenyl)methylsulfonyl]piperidine-4-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 100600185

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[(4-chlorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[5-[(4-chlorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (CID 7587522) is methyl 2-[[5-[(4-chlorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[5-[(4-chlorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[5-[(4-chlorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is COC(=O)CSc1nnc(NC(=O)Nc2ccc(Cl)cc2)s1.
What is the InChIKey of methyl 2-[[5-[(4-chlorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The InChIKey is OVIGTZBRPODJOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O3S2/c1-20-9(18)6-21-12-17-16-11(22-12)15-10(19)14-8-4-2-7(13)3-5-8/h2-5H,6H2,1H3,(H2,14,15,16,19).
What are the key properties of methyl 2-[[5-[(4-chlorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
methyl 2-[[5-[(4-chlorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate has a molecular weight of 358.83 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-[(4-chlorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 7587522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).