2-[2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide

C18H16N4O4S3 — CID 2158841

IUPAC2-[2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide
SMILESO=C(CSCC(=O)Nc1nc(-c2ccc3c(c2)OCCO3)cs1)Nc1nccs1
InChIInChI=1S/C18H16N4O4S3/c23-15(21-17-19-3-6-28-17)9-27-10-16(24)22-18-20-12(8-29-18)11-1-2-13-14(7-11)26-5-4-25-13/h1-3,6-8H,4-5,9-10H2,(H,19,21,23)(H,20,22,24)
InChIKeySIGMMWJTNCDFOF-UHFFFAOYSA-N
MW448.55 g/mol
LogP3.35
Rot. Bonds7

About 2-[2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide

2-[2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 2158841) has the molecular formula C18H16N4O4S3 and a molecular weight of 448.55 g/mol. Its IUPAC name is 2-[2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide
PubChem CID2158841
Molecular FormulaC18H16N4O4S3
Molecular Weight448.55 g/mol
Exact Mass448.03
IUPAC Name2-[2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide
SMILESO=C(CSCC(=O)Nc1nc(-c2ccc3c(c2)OCCO3)cs1)Nc1nccs1
InChIInChI=1S/C18H16N4O4S3/c23-15(21-17-19-3-6-28-17)9-27-10-16(24)22-18-20-12(8-29-18)11-1-2-13-14(7-11)26-5-4-25-13/h1-3,6-8H,4-5,9-10H2,(H,19,21,23)(H,20,22,24)
InChIKeySIGMMWJTNCDFOF-UHFFFAOYSA-N
XLogP3.35
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide (CID 2158841) is 2-[2-[[4-(2,3-dihydro-1,4-benzodioxin-6-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-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[2-[[4-(2,3-dihydro-1,4-benzodioxin-6-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)OCCO3)cs1)Nc1nccs1.
What is the InChIKey of 2-[2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is SIGMMWJTNCDFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O4S3/c23-15(21-17-19-3-6-28-17)9-27-10-16(24)22-18-20-12(8-29-18)11-1-2-13-14(7-11)26-5-4-25-13/h1-3,6-8H,4-5,9-10H2,(H,19,21,23)(H,20,22,24).
What are the key properties of 2-[2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide?
2-[2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 448.55 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 2158841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).