ethyl N-[5-[2-(4-iodo-2-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate

C14H15IN4O3S2 — CID 55504479

IUPACethyl N-[5-[2-(4-iodo-2-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate
SMILESCCOC(=O)Nc1nnc(SCC(=O)Nc2ccc(I)cc2C)s1
InChIInChI=1S/C14H15IN4O3S2/c1-3-22-13(21)17-12-18-19-14(24-12)23-7-11(20)16-10-5-4-9(15)6-8(10)2/h4-6H,3,7H2,1-2H3,(H,16,20)(H,17,18,21)
InChIKeySKYHULRSFQZLIC-UHFFFAOYSA-N
MW478.34 g/mol
LogP3.75
Rot. Bonds6

About ethyl N-[5-[2-(4-iodo-2-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate

ethyl N-[5-[2-(4-iodo-2-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate (PubChem CID 55504479) has the molecular formula C14H15IN4O3S2 and a molecular weight of 478.34 g/mol. Its IUPAC name is ethyl N-[5-[2-(4-iodo-2-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[5-[2-(4-iodo-2-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate
PubChem CID55504479
Molecular FormulaC14H15IN4O3S2
Molecular Weight478.34 g/mol
Exact Mass477.96
IUPAC Nameethyl N-[5-[2-(4-iodo-2-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate
SMILESCCOC(=O)Nc1nnc(SCC(=O)Nc2ccc(I)cc2C)s1
InChIInChI=1S/C14H15IN4O3S2/c1-3-22-13(21)17-12-18-19-14(24-12)23-7-11(20)16-10-5-4-9(15)6-8(10)2/h4-6H,3,7H2,1-2H3,(H,16,20)(H,17,18,21)
InChIKeySKYHULRSFQZLIC-UHFFFAOYSA-N
XLogP3.75
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.34
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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-(4-iodo-2-methylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 2210749
N-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
CID 4106975
N-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide
CID 5109863
ethyl N-[5-[2-[2-[(4-fluorophenyl)carbamoyl]anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate
CID 55640334
ethyl N-[5-[2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate
CID 55602504
N-(2,4-dimethylphenyl)-2-[[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7385428
ethyl N-[5-[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate
CID 55637831
N-(4-butyl-2-methylphenyl)-2-[[5-[(2-chloroacetyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2782283
ethyl N-[5-[2-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate
CID 55640066
[3-methyl-4-[[2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]phenyl] thiocyanate
CID 8911043
2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide
CID 1311263
2,4-dichloro-N-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 5055523

Frequently Asked Questions

What is the IUPAC name of ethyl N-[5-[2-(4-iodo-2-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate?
The IUPAC name of ethyl N-[5-[2-(4-iodo-2-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate (CID 55504479) is ethyl N-[5-[2-(4-iodo-2-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate.
What is the SMILES notation for ethyl N-[5-[2-(4-iodo-2-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate?
The canonical SMILES for ethyl N-[5-[2-(4-iodo-2-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate is CCOC(=O)Nc1nnc(SCC(=O)Nc2ccc(I)cc2C)s1.
What is the InChIKey of ethyl N-[5-[2-(4-iodo-2-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate?
The InChIKey is SKYHULRSFQZLIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15IN4O3S2/c1-3-22-13(21)17-12-18-19-14(24-12)23-7-11(20)16-10-5-4-9(15)6-8(10)2/h4-6H,3,7H2,1-2H3,(H,16,20)(H,17,18,21).
What are the key properties of ethyl N-[5-[2-(4-iodo-2-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate?
ethyl N-[5-[2-(4-iodo-2-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate has a molecular weight of 478.34 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[5-[2-(4-iodo-2-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate is sourced from PubChem (CID 55504479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).