N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-9H-xanthene-9-carboxamide

C22H16N2O2S2 — CID 43952401

IUPACN-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-9H-xanthene-9-carboxamide
SMILESCSc1nc2ccc(NC(=O)C3c4ccccc4Oc4ccccc43)cc2s1
InChIInChI=1S/C22H16N2O2S2/c1-27-22-24-16-11-10-13(12-19(16)28-22)23-21(25)20-14-6-2-4-8-17(14)26-18-9-5-3-7-15(18)20/h2-12,20H,1H3,(H,23,25)
InChIKeyQGHRFGSORALXFA-UHFFFAOYSA-N
MW404.52 g/mol
LogP5.89
Rot. Bonds3

About N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-9H-xanthene-9-carboxamide

N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-9H-xanthene-9-carboxamide (PubChem CID 43952401) has the molecular formula C22H16N2O2S2 and a molecular weight of 404.52 g/mol. Its IUPAC name is N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-9H-xanthene-9-carboxamide.

Molecular Properties

Compound NameN-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-9H-xanthene-9-carboxamide
PubChem CID43952401
Molecular FormulaC22H16N2O2S2
Molecular Weight404.52 g/mol
Exact Mass404.07
IUPAC NameN-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-9H-xanthene-9-carboxamide
SMILESCSc1nc2ccc(NC(=O)C3c4ccccc4Oc4ccccc43)cc2s1
InChIInChI=1S/C22H16N2O2S2/c1-27-22-24-16-11-10-13(12-19(16)28-22)23-21(25)20-14-6-2-4-8-17(14)26-18-9-5-3-7-15(18)20/h2-12,20H,1H3,(H,23,25)
InChIKeyQGHRFGSORALXFA-UHFFFAOYSA-N
XLogP5.89
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.52
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 26693774
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N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)cyclohexanecarboxamide
CID 672510
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)piperidine-4-carboxamide
CID 43702575
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-2-phenylacetamide
CID 959132
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)pyrrolidine-3-carboxamide
CID 55150236
trans-(1R,2R)-2-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 94848507
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)furan-2-carboxamide
CID 2161628
2-amino-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)cyclohexane-1-carboxamide
CID 64822745
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)naphthalene-1-carboxamide
CID 1040773
(1R,2S,3S,4R)-3-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98336494
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-1H-indazole-3-carboxamide
CID 26850847

Frequently Asked Questions

What is the IUPAC name of N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-9H-xanthene-9-carboxamide?
The IUPAC name of N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-9H-xanthene-9-carboxamide (CID 43952401) is N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-9H-xanthene-9-carboxamide.
What is the SMILES notation for N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-9H-xanthene-9-carboxamide?
The canonical SMILES for N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-9H-xanthene-9-carboxamide is CSc1nc2ccc(NC(=O)C3c4ccccc4Oc4ccccc43)cc2s1.
What is the InChIKey of N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-9H-xanthene-9-carboxamide?
The InChIKey is QGHRFGSORALXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O2S2/c1-27-22-24-16-11-10-13(12-19(16)28-22)23-21(25)20-14-6-2-4-8-17(14)26-18-9-5-3-7-15(18)20/h2-12,20H,1H3,(H,23,25).
What are the key properties of N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-9H-xanthene-9-carboxamide?
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-9H-xanthene-9-carboxamide has a molecular weight of 404.52 g/mol, XLogP of 5.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-9H-xanthene-9-carboxamide is sourced from PubChem (CID 43952401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).