ethane;2-(3-hydroxy-9H-xanthen-9-yl)-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide

C21H23N3O3S — CID 143629948

IUPACethane;2-(3-hydroxy-9H-xanthen-9-yl)-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide
SMILESCC.CC(C)(C(=O)Nc1nncs1)C1c2ccccc2Oc2cc(O)ccc21
InChIInChI=1S/C19H17N3O3S.C2H6/c1-19(2,17(24)21-18-22-20-10-26-18)16-12-5-3-4-6-14(12)25-15-9-11(23)7-8-13(15)16;1-2/h3-10,16,23H,1-2H3,(H,21,22,24);1-2H3
InChIKeyCSFJUKFWQRDHGR-UHFFFAOYSA-N
MW397.50 g/mol
LogP5.17
Rot. Bonds3

About ethane;2-(3-hydroxy-9H-xanthen-9-yl)-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide

ethane;2-(3-hydroxy-9H-xanthen-9-yl)-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 143629948) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is ethane;2-(3-hydroxy-9H-xanthen-9-yl)-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

Compound Nameethane;2-(3-hydroxy-9H-xanthen-9-yl)-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide
PubChem CID143629948
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Nameethane;2-(3-hydroxy-9H-xanthen-9-yl)-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide
SMILESCC.CC(C)(C(=O)Nc1nncs1)C1c2ccccc2Oc2cc(O)ccc21
InChIInChI=1S/C19H17N3O3S.C2H6/c1-19(2,17(24)21-18-22-20-10-26-18)16-12-5-3-4-6-14(12)25-15-9-11(23)7-8-13(15)16;1-2/h3-10,16,23H,1-2H3,(H,21,22,24);1-2H3
InChIKeyCSFJUKFWQRDHGR-UHFFFAOYSA-N
XLogP5.17
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.50
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethane;2-(3-hydroxy-9H-xanthen-9-yl)-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide?
The IUPAC name of ethane;2-(3-hydroxy-9H-xanthen-9-yl)-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide (CID 143629948) is ethane;2-(3-hydroxy-9H-xanthen-9-yl)-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide.
What is the SMILES notation for ethane;2-(3-hydroxy-9H-xanthen-9-yl)-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide?
The canonical SMILES for ethane;2-(3-hydroxy-9H-xanthen-9-yl)-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide is CC.CC(C)(C(=O)Nc1nncs1)C1c2ccccc2Oc2cc(O)ccc21.
What is the InChIKey of ethane;2-(3-hydroxy-9H-xanthen-9-yl)-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide?
The InChIKey is CSFJUKFWQRDHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3S.C2H6/c1-19(2,17(24)21-18-22-20-10-26-18)16-12-5-3-4-6-14(12)25-15-9-11(23)7-8-13(15)16;1-2/h3-10,16,23H,1-2H3,(H,21,22,24);1-2H3.
What are the key properties of ethane;2-(3-hydroxy-9H-xanthen-9-yl)-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide?
ethane;2-(3-hydroxy-9H-xanthen-9-yl)-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 397.50 g/mol, XLogP of 5.17, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(3-hydroxy-9H-xanthen-9-yl)-2-methyl-N-(1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 143629948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).