N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-9H-xanthene-9-carboxamide

C29H23N3O3S — CID 43986900

IUPACN-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-9H-xanthene-9-carboxamide
SMILESCCOc1ccc2nc(N(Cc3ccccn3)C(=O)C3c4ccccc4Oc4ccccc43)sc2c1
InChIInChI=1S/C29H23N3O3S/c1-2-34-20-14-15-23-26(17-20)36-29(31-23)32(18-19-9-7-8-16-30-19)28(33)27-21-10-3-5-12-24(21)35-25-13-6-4-11-22(25)27/h3-17,27H,2,18H2,1H3
InChIKeyHPOIAIBPXVORNS-UHFFFAOYSA-N
MW493.59 g/mol
LogP6.56
Rot. Bonds6

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

N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-9H-xanthene-9-carboxamide (PubChem CID 43986900) has the molecular formula C29H23N3O3S and a molecular weight of 493.59 g/mol. Its IUPAC name is N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-9H-xanthene-9-carboxamide.

Molecular Properties

Compound NameN-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-9H-xanthene-9-carboxamide
PubChem CID43986900
Molecular FormulaC29H23N3O3S
Molecular Weight493.59 g/mol
Exact Mass493.15
IUPAC NameN-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-9H-xanthene-9-carboxamide
SMILESCCOc1ccc2nc(N(Cc3ccccn3)C(=O)C3c4ccccc4Oc4ccccc43)sc2c1
InChIInChI=1S/C29H23N3O3S/c1-2-34-20-14-15-23-26(17-20)36-29(31-23)32(18-19-9-7-8-16-30-19)28(33)27-21-10-3-5-12-24(21)35-25-13-6-4-11-22(25)27/h3-17,27H,2,18H2,1H3
InChIKeyHPOIAIBPXVORNS-UHFFFAOYSA-N
XLogP6.56
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.59
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-9H-xanthene-9-carboxamide
CID 43961666
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2,4-dimethyl-N-(pyridin-2-ylmethyl)-1,3-thiazole-5-carboxamide
CID 43987058
5-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)furan-2-carboxamide
CID 43986303
4-butoxy-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41055872
N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-phenyl-N-(pyridin-2-ylmethyl)-1,2-oxazole-3-carboxamide
CID 43987065
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-9H-xanthene-9-carboxamide
CID 43986913
N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-3-(trifluoromethyl)benzamide
CID 41055880
N-(6-ethoxy-1,3-benzothiazol-2-yl)-1,5-dimethyl-N-(pyridin-2-ylmethyl)pyrazole-3-carboxamide
CID 16952547
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(2-oxo-1,3-benzoxazol-3-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 43987073
2-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-fluoro-N-(pyridin-2-ylmethyl)benzamide
CID 43987062
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-9H-xanthene-9-carboxamide
CID 43986910
(E)-3-(2-chlorophenyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 41055892

Frequently Asked Questions

What is the IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-9H-xanthene-9-carboxamide?
The IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-9H-xanthene-9-carboxamide (CID 43986900) is N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-9H-xanthene-9-carboxamide.
What is the SMILES notation for N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-9H-xanthene-9-carboxamide?
The canonical SMILES for N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-9H-xanthene-9-carboxamide is CCOc1ccc2nc(N(Cc3ccccn3)C(=O)C3c4ccccc4Oc4ccccc43)sc2c1.
What is the InChIKey of N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-9H-xanthene-9-carboxamide?
The InChIKey is HPOIAIBPXVORNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N3O3S/c1-2-34-20-14-15-23-26(17-20)36-29(31-23)32(18-19-9-7-8-16-30-19)28(33)27-21-10-3-5-12-24(21)35-25-13-6-4-11-22(25)27/h3-17,27H,2,18H2,1H3.
What are the key properties of N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-9H-xanthene-9-carboxamide?
N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-9H-xanthene-9-carboxamide has a molecular weight of 493.59 g/mol, XLogP of 6.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-9H-xanthene-9-carboxamide is sourced from PubChem (CID 43986900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).