ethyl (NE)-N-(5-benzamido-3-methyl-1,3,4-thiadiazol-2-ylidene)carbamate

C13H14N4O3S — CID 10638343

IUPACethyl (NE)-N-(5-benzamido-3-methyl-1,3,4-thiadiazol-2-ylidene)carbamate
SMILESCCOC(=O)/N=c1/sc(NC(=O)c2ccccc2)nn1C
InChIInChI=1S/C13H14N4O3S/c1-3-20-13(19)15-12-17(2)16-11(21-12)14-10(18)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3,(H,14,16,18)/b15-12+
InChIKeyFJBUCZVUNIDESV-NTCAYCPXSA-N
MW306.35 g/mol
LogP1.79
Rot. Bonds3

About ethyl (NE)-N-(5-benzamido-3-methyl-1,3,4-thiadiazol-2-ylidene)carbamate

ethyl (NE)-N-(5-benzamido-3-methyl-1,3,4-thiadiazol-2-ylidene)carbamate (PubChem CID 10638343) has the molecular formula C13H14N4O3S and a molecular weight of 306.35 g/mol. Its IUPAC name is ethyl (NE)-N-(5-benzamido-3-methyl-1,3,4-thiadiazol-2-ylidene)carbamate.

Molecular Properties

Compound Nameethyl (NE)-N-(5-benzamido-3-methyl-1,3,4-thiadiazol-2-ylidene)carbamate
PubChem CID10638343
Molecular FormulaC13H14N4O3S
Molecular Weight306.35 g/mol
Exact Mass306.08
IUPAC Nameethyl (NE)-N-(5-benzamido-3-methyl-1,3,4-thiadiazol-2-ylidene)carbamate
SMILESCCOC(=O)/N=c1/sc(NC(=O)c2ccccc2)nn1C
InChIInChI=1S/C13H14N4O3S/c1-3-20-13(19)15-12-17(2)16-11(21-12)14-10(18)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3,(H,14,16,18)/b15-12+
InChIKeyFJBUCZVUNIDESV-NTCAYCPXSA-N
XLogP1.79
TPSA85.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-benzyl-5-methylimino-1,3,4-thiadiazol-2-yl)benzamide
CID 10711113
ethyl 2-[[5-[(4-phenylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 4604072
ethyl N-(4-benzyl-5-methylimino-1,3,4-thiadiazol-2-yl)carbamate
CID 10517757
ethyl 2,4-diamino-5-(5-benzamido-1,3,4-thiadiazol-2-yl)thiophene-3-carboxylate
CID 25231506
N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide
CID 677143
N-(6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)benzamide
CID 2127052
ethyl 5-benzamido-1,3-thiazole-4-carboxylate
CID 102425607
N-[5-(1-phenylpropyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 71946235
4-ethoxy-N-[3-(2-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzamide
CID 22517810
diethyl 5-benzamido-3-methylthiophene-2,4-dicarboxylate
CID 979455
ethyl (5Z)-5-(benzoylhydrazinylidene)-4-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxylate
CID 177437468
2-(2-benzamido-4-methyl-1,3-thiazol-5-yl)acetic acid
CID 82058764

Frequently Asked Questions

What is the IUPAC name of ethyl (NE)-N-(5-benzamido-3-methyl-1,3,4-thiadiazol-2-ylidene)carbamate?
The IUPAC name of ethyl (NE)-N-(5-benzamido-3-methyl-1,3,4-thiadiazol-2-ylidene)carbamate (CID 10638343) is ethyl (NE)-N-(5-benzamido-3-methyl-1,3,4-thiadiazol-2-ylidene)carbamate.
What is the SMILES notation for ethyl (NE)-N-(5-benzamido-3-methyl-1,3,4-thiadiazol-2-ylidene)carbamate?
The canonical SMILES for ethyl (NE)-N-(5-benzamido-3-methyl-1,3,4-thiadiazol-2-ylidene)carbamate is CCOC(=O)/N=c1/sc(NC(=O)c2ccccc2)nn1C.
What is the InChIKey of ethyl (NE)-N-(5-benzamido-3-methyl-1,3,4-thiadiazol-2-ylidene)carbamate?
The InChIKey is FJBUCZVUNIDESV-NTCAYCPXSA-N. The full InChI is InChI=1S/C13H14N4O3S/c1-3-20-13(19)15-12-17(2)16-11(21-12)14-10(18)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3,(H,14,16,18)/b15-12+.
What are the key properties of ethyl (NE)-N-(5-benzamido-3-methyl-1,3,4-thiadiazol-2-ylidene)carbamate?
ethyl (NE)-N-(5-benzamido-3-methyl-1,3,4-thiadiazol-2-ylidene)carbamate has a molecular weight of 306.35 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (NE)-N-(5-benzamido-3-methyl-1,3,4-thiadiazol-2-ylidene)carbamate is sourced from PubChem (CID 10638343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).