ethyl N-[5-[2-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate

C16H15N5O5S3 — CID 55640066

About ethyl N-[5-[2-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate

ethyl N-[5-[2-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate (PubChem CID 55640066) has the molecular formula C16H15N5O5S3 and a molecular weight of 453.53 g/mol. Its IUPAC name is ethyl N-[5-[2-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[5-[2-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate
• PubChem CID: 55640066
• Molecular Formula: C16H15N5O5S3
• Molecular Weight: 453.53 g/mol
• Exact Mass: 453.02
• IUPAC Name: ethyl N-[5-[2-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate
• SMILES: CCOC(=O)Nc1nnc(SCC(=O)Nc2nc3cc4c(cc3s2)OCCO4)s1
• InChI: InChI=1S/C16H15N5O5S3/c1-2-24-15(23)19-14-20-21-16(29-14)27-7-12(22)18-13-17-8-5-9-10(6-11(8)28-13)26-4-3-25-9/h5-6H,2-4,7H2,1H3,(H,17,18,22)(H,19,20,23)
• InChIKey: SVHHLUAPCCJXND-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 124.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.53
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl N-[5-[2-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate?

The IUPAC name of ethyl N-[5-[2-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate (CID 55640066) is ethyl N-[5-[2-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate.

What is the SMILES notation for ethyl N-[5-[2-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate?

The canonical SMILES for ethyl N-[5-[2-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate is CCOC(=O)Nc1nnc(SCC(=O)Nc2nc3cc4c(cc3s2)OCCO4)s1.

What is the InChIKey of ethyl N-[5-[2-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate?

The InChIKey is SVHHLUAPCCJXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O5S3/c1-2-24-15(23)19-14-20-21-16(29-14)27-7-12(22)18-13-17-8-5-9-10(6-11(8)28-13)26-4-3-25-9/h5-6H,2-4,7H2,1H3,(H,17,18,22)(H,19,20,23).

What are the key properties of ethyl N-[5-[2-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate?

ethyl N-[5-[2-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate has a molecular weight of 453.53 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[5-[2-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate is sourced from PubChem (CID 55640066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).