N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-9H-xanthene-9-carboxamide

C27H17F2N3O2S — CID 43986910

IUPACN-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-9H-xanthene-9-carboxamide
SMILESO=C(C1c2ccccc2Oc2ccccc21)N(Cc1ccccn1)c1nc2c(F)cc(F)cc2s1
InChIInChI=1S/C27H17F2N3O2S/c28-16-13-20(29)25-23(14-16)35-27(31-25)32(15-17-7-5-6-12-30-17)26(33)24-18-8-1-3-10-21(18)34-22-11-4-2-9-19(22)24/h1-14,24H,15H2
InChIKeySGPDUGQIYGEMJK-UHFFFAOYSA-N
MW485.52 g/mol
LogP6.44
Rot. Bonds4

About N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-9H-xanthene-9-carboxamide

N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-9H-xanthene-9-carboxamide (PubChem CID 43986910) has the molecular formula C27H17F2N3O2S and a molecular weight of 485.52 g/mol. Its IUPAC name is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-9H-xanthene-9-carboxamide.

Molecular Properties

Compound NameN-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-9H-xanthene-9-carboxamide
PubChem CID43986910
Molecular FormulaC27H17F2N3O2S
Molecular Weight485.52 g/mol
Exact Mass485.10
IUPAC NameN-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-9H-xanthene-9-carboxamide
SMILESO=C(C1c2ccccc2Oc2ccccc21)N(Cc1ccccn1)c1nc2c(F)cc(F)cc2s1
InChIInChI=1S/C27H17F2N3O2S/c28-16-13-20(29)25-23(14-16)35-27(31-25)32(15-17-7-5-6-12-30-17)26(33)24-18-8-1-3-10-21(18)34-22-11-4-2-9-19(22)24/h1-14,24H,15H2
InChIKeySGPDUGQIYGEMJK-UHFFFAOYSA-N
XLogP6.44
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.52
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-methyl-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43987341
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-9H-xanthene-9-carboxamide
CID 43986913
5-bromo-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
CID 41056142
4-benzyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 41056164
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 18582166
N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-9H-xanthene-9-carboxamide
CID 43986900
(E)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 40699752
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-nitro-N-(pyridin-2-ylmethyl)benzamide
CID 41056122
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-ethylsulfanyl-N-(pyridin-2-ylmethyl)benzamide
CID 41047474
2-(1,3-benzodioxol-5-yl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 41108315
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole-3-carboxamide
CID 43987357
2-(4-chlorophenyl)sulfanyl-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 41004700

Frequently Asked Questions

What is the IUPAC name of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-9H-xanthene-9-carboxamide?
The IUPAC name of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-9H-xanthene-9-carboxamide (CID 43986910) is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-9H-xanthene-9-carboxamide.
What is the SMILES notation for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-9H-xanthene-9-carboxamide?
The canonical SMILES for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-9H-xanthene-9-carboxamide is O=C(C1c2ccccc2Oc2ccccc21)N(Cc1ccccn1)c1nc2c(F)cc(F)cc2s1.
What is the InChIKey of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-9H-xanthene-9-carboxamide?
The InChIKey is SGPDUGQIYGEMJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17F2N3O2S/c28-16-13-20(29)25-23(14-16)35-27(31-25)32(15-17-7-5-6-12-30-17)26(33)24-18-8-1-3-10-21(18)34-22-11-4-2-9-19(22)24/h1-14,24H,15H2.
What are the key properties of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-9H-xanthene-9-carboxamide?
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-9H-xanthene-9-carboxamide has a molecular weight of 485.52 g/mol, XLogP of 6.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)-9H-xanthene-9-carboxamide is sourced from PubChem (CID 43986910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).