butyl N-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]carbamate

C16H19N3O3S — CID 6104753

IUPACbutyl N-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]carbamate
SMILESCCCCOC(=O)Nc1nnc(/C=C/c2ccc(OC)cc2)s1
InChIInChI=1S/C16H19N3O3S/c1-3-4-11-22-16(20)17-15-19-18-14(23-15)10-7-12-5-8-13(21-2)9-6-12/h5-10H,3-4,11H2,1-2H3,(H,17,19,20)/b10-7+
InChIKeyYWQKWKWDLYLBSD-JXMROGBWSA-N
MW333.41 g/mol
LogP4.07
Rot. Bonds7

About butyl N-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]carbamate

butyl N-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]carbamate (PubChem CID 6104753) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is butyl N-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]carbamate.

Molecular Properties

Compound Namebutyl N-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]carbamate
PubChem CID6104753
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Namebutyl N-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]carbamate
SMILESCCCCOC(=O)Nc1nnc(/C=C/c2ccc(OC)cc2)s1
InChIInChI=1S/C16H19N3O3S/c1-3-4-11-22-16(20)17-15-19-18-14(23-15)10-7-12-5-8-13(21-2)9-6-12/h5-10H,3-4,11H2,1-2H3,(H,17,19,20)/b10-7+
InChIKeyYWQKWKWDLYLBSD-JXMROGBWSA-N
XLogP4.07
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl N-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]carbamate?
The IUPAC name of butyl N-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]carbamate (CID 6104753) is butyl N-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]carbamate.
What is the SMILES notation for butyl N-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]carbamate?
The canonical SMILES for butyl N-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]carbamate is CCCCOC(=O)Nc1nnc(/C=C/c2ccc(OC)cc2)s1.
What is the InChIKey of butyl N-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]carbamate?
The InChIKey is YWQKWKWDLYLBSD-JXMROGBWSA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-3-4-11-22-16(20)17-15-19-18-14(23-15)10-7-12-5-8-13(21-2)9-6-12/h5-10H,3-4,11H2,1-2H3,(H,17,19,20)/b10-7+.
What are the key properties of butyl N-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]carbamate?
butyl N-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]carbamate has a molecular weight of 333.41 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]carbamate is sourced from PubChem (CID 6104753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).