ethyl 2-[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]acetate

C13H14N4O3S — CID 646833

IUPACethyl 2-[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]acetate
SMILESCCOC(=O)Cc1nnc(NC(=O)Nc2ccccc2)s1
InChIInChI=1S/C13H14N4O3S/c1-2-20-11(18)8-10-16-17-13(21-10)15-12(19)14-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H2,14,15,17,19)
InChIKeyXTVCOSJGLNFEMG-UHFFFAOYSA-N
MW306.35 g/mol
LogP2.29
Rot. Bonds5

About ethyl 2-[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]acetate

ethyl 2-[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]acetate (PubChem CID 646833) has the molecular formula C13H14N4O3S and a molecular weight of 306.35 g/mol. Its IUPAC name is ethyl 2-[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]acetate
PubChem CID646833
Molecular FormulaC13H14N4O3S
Molecular Weight306.35 g/mol
Exact Mass306.08
IUPAC Nameethyl 2-[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]acetate
SMILESCCOC(=O)Cc1nnc(NC(=O)Nc2ccccc2)s1
InChIInChI=1S/C13H14N4O3S/c1-2-20-11(18)8-10-16-17-13(21-10)15-12(19)14-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H2,14,15,17,19)
InChIKeyXTVCOSJGLNFEMG-UHFFFAOYSA-N
XLogP2.29
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]acetate with MolForge

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Related Compounds

Succinamide, N-(5-isopropyl-1,3,4-thiadiazol-2-yl)-N'-phenyl-
CID 1390721
2-(5-amino-1,3,4-thiadiazol-2-yl)-N-phenylacetamide
CID 1860187
Thiourea, N-phenyl-N'-(5-propyl-1,3,4-thiadiazol-2-yl)-
CID 677173
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-N'-phenylthiourea
CID 765635
2-(5-{[(4-fluorophenyl)carbamoyl]amino}-1,3,4-thiadiazol-2-yl)-N-phenylacetamide
CID 1394324
N-phenyl-2-{5-[(phenylcarbamoyl)amino]-1,3,4-thiadiazol-2-yl}acetamide
CID 1873525
ethyl 2-[5-[[(2R)-2-(1-phenyltetrazol-5-yl)sulfanylbutanoyl]amino]-1,3,4-thiadiazol-2-yl]acetate
CID 40461804
N1-(5-ethyl-1,3,4-thiadiazol-2-yl)-N4-phenylsuccinamide
CID 663467
1-[5-(2-Methylpropyl)-1,3,4-thiadiazol-2-yl]-3-phenylurea
CID 825376
N-(4-fluorophenyl)-N'-[(2Z)-5-propyl-1,3,4-thiadiazol-2(3H)-ylidene]butanediamide
CID 663975
1,3,4-Thiadiazole-2-acetic acid, 5-((4-bromophenyl)amino)-, ethyl ester
CID 3032922
1-(4-Fluorophenyl)-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea
CID 881007

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]acetate?
The IUPAC name of ethyl 2-[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]acetate (CID 646833) is ethyl 2-[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]acetate.
What is the SMILES notation for ethyl 2-[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]acetate?
The canonical SMILES for ethyl 2-[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]acetate is CCOC(=O)Cc1nnc(NC(=O)Nc2ccccc2)s1.
What is the InChIKey of ethyl 2-[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]acetate?
The InChIKey is XTVCOSJGLNFEMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3S/c1-2-20-11(18)8-10-16-17-13(21-10)15-12(19)14-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H2,14,15,17,19).
What are the key properties of ethyl 2-[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]acetate?
ethyl 2-[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]acetate has a molecular weight of 306.35 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]acetate is sourced from PubChem (CID 646833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).