2-[2-[[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide

C17H14N4O4S3 — CID 2158867

IUPAC2-[2-[[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide
SMILESO=C(CSCC(=O)Nc1nc(-c2ccc3c(c2)OCO3)cs1)Nc1nccs1
InChIInChI=1S/C17H14N4O4S3/c22-14(20-16-18-3-4-27-16)7-26-8-15(23)21-17-19-11(6-28-17)10-1-2-12-13(5-10)25-9-24-12/h1-6H,7-9H2,(H,18,20,22)(H,19,21,23)
InChIKeyFPYJQUAUWWFBRP-UHFFFAOYSA-N
MW434.52 g/mol
LogP3.31
Rot. Bonds7

About 2-[2-[[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide

2-[2-[[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 2158867) has the molecular formula C17H14N4O4S3 and a molecular weight of 434.52 g/mol. Its IUPAC name is 2-[2-[[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[2-[[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide
PubChem CID2158867
Molecular FormulaC17H14N4O4S3
Molecular Weight434.52 g/mol
Exact Mass434.02
IUPAC Name2-[2-[[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide
SMILESO=C(CSCC(=O)Nc1nc(-c2ccc3c(c2)OCO3)cs1)Nc1nccs1
InChIInChI=1S/C17H14N4O4S3/c22-14(20-16-18-3-4-27-16)7-26-8-15(23)21-17-19-11(6-28-17)10-1-2-12-13(5-10)25-9-24-12/h1-6H,7-9H2,(H,18,20,22)(H,19,21,23)
InChIKeyFPYJQUAUWWFBRP-UHFFFAOYSA-N
XLogP3.31
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[2-[[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide (CID 2158867) is 2-[2-[[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[2-[[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[2-[[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide is O=C(CSCC(=O)Nc1nc(-c2ccc3c(c2)OCO3)cs1)Nc1nccs1.
What is the InChIKey of 2-[2-[[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is FPYJQUAUWWFBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O4S3/c22-14(20-16-18-3-4-27-16)7-26-8-15(23)21-17-19-11(6-28-17)10-1-2-12-13(5-10)25-9-24-12/h1-6H,7-9H2,(H,18,20,22)(H,19,21,23).
What are the key properties of 2-[2-[[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide?
2-[2-[[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 434.52 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 2158867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).