[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate

C18H15N3O3S3 — CID 2087459

IUPAC[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
SMILESN#Cc1ccsc1NC(=O)COC(=O)CCCSc1nc2ccccc2s1
InChIInChI=1S/C18H15N3O3S3/c19-10-12-7-9-25-17(12)21-15(22)11-24-16(23)6-3-8-26-18-20-13-4-1-2-5-14(13)27-18/h1-2,4-5,7,9H,3,6,8,11H2,(H,21,22)
InChIKeyCPHFURNGUZCKJW-UHFFFAOYSA-N
MW417.54 g/mol
LogP4.28
Rot. Bonds8

About [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate

[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate (PubChem CID 2087459) has the molecular formula C18H15N3O3S3 and a molecular weight of 417.54 g/mol. Its IUPAC name is [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate.

Molecular Properties

Compound Name[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
PubChem CID2087459
Molecular FormulaC18H15N3O3S3
Molecular Weight417.54 g/mol
Exact Mass417.03
IUPAC Name[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
SMILESN#Cc1ccsc1NC(=O)COC(=O)CCCSc1nc2ccccc2s1
InChIInChI=1S/C18H15N3O3S3/c19-10-12-7-9-25-17(12)21-15(22)11-24-16(23)6-3-8-26-18-20-13-4-1-2-5-14(13)27-18/h1-2,4-5,7,9H,3,6,8,11H2,(H,21,22)
InChIKeyCPHFURNGUZCKJW-UHFFFAOYSA-N
XLogP4.28
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate?
The IUPAC name of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate (CID 2087459) is [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate.
What is the SMILES notation for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate?
The canonical SMILES for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate is N#Cc1ccsc1NC(=O)COC(=O)CCCSc1nc2ccccc2s1.
What is the InChIKey of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate?
The InChIKey is CPHFURNGUZCKJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3S3/c19-10-12-7-9-25-17(12)21-15(22)11-24-16(23)6-3-8-26-18-20-13-4-1-2-5-14(13)27-18/h1-2,4-5,7,9H,3,6,8,11H2,(H,21,22).
What are the key properties of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate?
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate has a molecular weight of 417.54 g/mol, XLogP of 4.28, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate is sourced from PubChem (CID 2087459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).