N-(1,3,4-thiadiazol-2-yl)-2-[3-(1,3-thiazol-2-ylcarbamoylamino)-9H-xanthen-9-yl]acetamide

C21H16N6O3S2 — CID 143629878

IUPACN-(1,3,4-thiadiazol-2-yl)-2-[3-(1,3-thiazol-2-ylcarbamoylamino)-9H-xanthen-9-yl]acetamide
SMILESO=C(CC1c2ccccc2Oc2cc(NC(=O)Nc3nccs3)ccc21)Nc1nncs1
InChIInChI=1S/C21H16N6O3S2/c28-18(25-21-27-23-11-32-21)10-15-13-3-1-2-4-16(13)30-17-9-12(5-6-14(15)17)24-19(29)26-20-22-7-8-31-20/h1-9,11,15H,10H2,(H,25,27,28)(H2,22,24,26,29)
InChIKeyTUWZPSJOWKAHDE-UHFFFAOYSA-N
MW464.53 g/mol
LogP4.91
Rot. Bonds5

About N-(1,3,4-thiadiazol-2-yl)-2-[3-(1,3-thiazol-2-ylcarbamoylamino)-9H-xanthen-9-yl]acetamide

N-(1,3,4-thiadiazol-2-yl)-2-[3-(1,3-thiazol-2-ylcarbamoylamino)-9H-xanthen-9-yl]acetamide (PubChem CID 143629878) has the molecular formula C21H16N6O3S2 and a molecular weight of 464.53 g/mol. Its IUPAC name is N-(1,3,4-thiadiazol-2-yl)-2-[3-(1,3-thiazol-2-ylcarbamoylamino)-9H-xanthen-9-yl]acetamide.

Molecular Properties

Compound NameN-(1,3,4-thiadiazol-2-yl)-2-[3-(1,3-thiazol-2-ylcarbamoylamino)-9H-xanthen-9-yl]acetamide
PubChem CID143629878
Molecular FormulaC21H16N6O3S2
Molecular Weight464.53 g/mol
Exact Mass464.07
IUPAC NameN-(1,3,4-thiadiazol-2-yl)-2-[3-(1,3-thiazol-2-ylcarbamoylamino)-9H-xanthen-9-yl]acetamide
SMILESO=C(CC1c2ccccc2Oc2cc(NC(=O)Nc3nccs3)ccc21)Nc1nncs1
InChIInChI=1S/C21H16N6O3S2/c28-18(25-21-27-23-11-32-21)10-15-13-3-1-2-4-16(13)30-17-9-12(5-6-14(15)17)24-19(29)26-20-22-7-8-31-20/h1-9,11,15H,10H2,(H,25,27,28)(H2,22,24,26,29)
InChIKeyTUWZPSJOWKAHDE-UHFFFAOYSA-N
XLogP4.91
TPSA118.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-(1,3,4-thiadiazol-2-yl)-2-[3-(1,3-thiazol-2-ylcarbamoylamino)-9H-xanthen-9-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1,3,4-thiadiazol-2-yl)-2-[3-(1,3-thiazol-2-ylcarbamoylamino)-9H-xanthen-9-yl]acetamide?
The IUPAC name of N-(1,3,4-thiadiazol-2-yl)-2-[3-(1,3-thiazol-2-ylcarbamoylamino)-9H-xanthen-9-yl]acetamide (CID 143629878) is N-(1,3,4-thiadiazol-2-yl)-2-[3-(1,3-thiazol-2-ylcarbamoylamino)-9H-xanthen-9-yl]acetamide.
What is the SMILES notation for N-(1,3,4-thiadiazol-2-yl)-2-[3-(1,3-thiazol-2-ylcarbamoylamino)-9H-xanthen-9-yl]acetamide?
The canonical SMILES for N-(1,3,4-thiadiazol-2-yl)-2-[3-(1,3-thiazol-2-ylcarbamoylamino)-9H-xanthen-9-yl]acetamide is O=C(CC1c2ccccc2Oc2cc(NC(=O)Nc3nccs3)ccc21)Nc1nncs1.
What is the InChIKey of N-(1,3,4-thiadiazol-2-yl)-2-[3-(1,3-thiazol-2-ylcarbamoylamino)-9H-xanthen-9-yl]acetamide?
The InChIKey is TUWZPSJOWKAHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N6O3S2/c28-18(25-21-27-23-11-32-21)10-15-13-3-1-2-4-16(13)30-17-9-12(5-6-14(15)17)24-19(29)26-20-22-7-8-31-20/h1-9,11,15H,10H2,(H,25,27,28)(H2,22,24,26,29).
What are the key properties of N-(1,3,4-thiadiazol-2-yl)-2-[3-(1,3-thiazol-2-ylcarbamoylamino)-9H-xanthen-9-yl]acetamide?
N-(1,3,4-thiadiazol-2-yl)-2-[3-(1,3-thiazol-2-ylcarbamoylamino)-9H-xanthen-9-yl]acetamide has a molecular weight of 464.53 g/mol, XLogP of 4.91, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3,4-thiadiazol-2-yl)-2-[3-(1,3-thiazol-2-ylcarbamoylamino)-9H-xanthen-9-yl]acetamide is sourced from PubChem (CID 143629878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).