N-(9,10-dioxoanthracen-2-yl)-1,3-benzothiazole-6-carboxamide

C22H12N2O3S — CID 4250211

IUPACN-(9,10-dioxoanthracen-2-yl)-1,3-benzothiazole-6-carboxamide
SMILESO=C(Nc1ccc2c(c1)C(=O)c1ccccc1C2=O)c1ccc2ncsc2c1
InChIInChI=1S/C22H12N2O3S/c25-20-14-3-1-2-4-15(14)21(26)17-10-13(6-7-16(17)20)24-22(27)12-5-8-18-19(9-12)28-11-23-18/h1-11H,(H,24,27)
InChIKeyYGILEEPRSPVBTJ-UHFFFAOYSA-N
MW384.42 g/mol
LogP4.32
Rot. Bonds2

About N-(9,10-dioxoanthracen-2-yl)-1,3-benzothiazole-6-carboxamide

N-(9,10-dioxoanthracen-2-yl)-1,3-benzothiazole-6-carboxamide (PubChem CID 4250211) has the molecular formula C22H12N2O3S and a molecular weight of 384.42 g/mol. Its IUPAC name is N-(9,10-dioxoanthracen-2-yl)-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-(9,10-dioxoanthracen-2-yl)-1,3-benzothiazole-6-carboxamide
PubChem CID4250211
Molecular FormulaC22H12N2O3S
Molecular Weight384.42 g/mol
Exact Mass384.06
IUPAC NameN-(9,10-dioxoanthracen-2-yl)-1,3-benzothiazole-6-carboxamide
SMILESO=C(Nc1ccc2c(c1)C(=O)c1ccccc1C2=O)c1ccc2ncsc2c1
InChIInChI=1S/C22H12N2O3S/c25-20-14-3-1-2-4-15(14)21(26)17-10-13(6-7-16(17)20)24-22(27)12-5-8-18-19(9-12)28-11-23-18/h1-11H,(H,24,27)
InChIKeyYGILEEPRSPVBTJ-UHFFFAOYSA-N
XLogP4.32
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.42
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(9,10-dioxoanthracen-2-yl)-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-(9,10-dioxoanthracen-2-yl)-1,3-benzothiazole-6-carboxamide (CID 4250211) is N-(9,10-dioxoanthracen-2-yl)-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-(9,10-dioxoanthracen-2-yl)-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-(9,10-dioxoanthracen-2-yl)-1,3-benzothiazole-6-carboxamide is O=C(Nc1ccc2c(c1)C(=O)c1ccccc1C2=O)c1ccc2ncsc2c1.
What is the InChIKey of N-(9,10-dioxoanthracen-2-yl)-1,3-benzothiazole-6-carboxamide?
The InChIKey is YGILEEPRSPVBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12N2O3S/c25-20-14-3-1-2-4-15(14)21(26)17-10-13(6-7-16(17)20)24-22(27)12-5-8-18-19(9-12)28-11-23-18/h1-11H,(H,24,27).
What are the key properties of N-(9,10-dioxoanthracen-2-yl)-1,3-benzothiazole-6-carboxamide?
N-(9,10-dioxoanthracen-2-yl)-1,3-benzothiazole-6-carboxamide has a molecular weight of 384.42 g/mol, XLogP of 4.32, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9,10-dioxoanthracen-2-yl)-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 4250211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).