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

C21H14N2O2S — CID 2862916

IUPACN-(1,3-benzothiazol-2-yl)-9H-xanthene-9-carboxamide
SMILESO=C(Nc1nc2ccccc2s1)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C21H14N2O2S/c24-20(23-21-22-15-9-3-6-12-18(15)26-21)19-13-7-1-4-10-16(13)25-17-11-5-2-8-14(17)19/h1-12,19H,(H,22,23,24)
InChIKeyNKOPNLUYOHOGFZ-UHFFFAOYSA-N
MW358.42 g/mol
LogP5.17
Rot. Bonds2

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

N-(1,3-benzothiazol-2-yl)-9H-xanthene-9-carboxamide (PubChem CID 2862916) has the molecular formula C21H14N2O2S and a molecular weight of 358.42 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-9H-xanthene-9-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-9H-xanthene-9-carboxamide
PubChem CID2862916
Molecular FormulaC21H14N2O2S
Molecular Weight358.42 g/mol
Exact Mass358.08
IUPAC NameN-(1,3-benzothiazol-2-yl)-9H-xanthene-9-carboxamide
SMILESO=C(Nc1nc2ccccc2s1)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C21H14N2O2S/c24-20(23-21-22-15-9-3-6-12-18(15)26-21)19-13-7-1-4-10-16(13)25-17-11-5-2-8-14(17)19/h1-12,19H,(H,22,23,24)
InChIKeyNKOPNLUYOHOGFZ-UHFFFAOYSA-N
XLogP5.17
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.42
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-9H-xanthene-9-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-9H-xanthene-9-carboxamide (CID 2862916) is N-(1,3-benzothiazol-2-yl)-9H-xanthene-9-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-9H-xanthene-9-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-9H-xanthene-9-carboxamide is O=C(Nc1nc2ccccc2s1)C1c2ccccc2Oc2ccccc21.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-9H-xanthene-9-carboxamide?
The InChIKey is NKOPNLUYOHOGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2O2S/c24-20(23-21-22-15-9-3-6-12-18(15)26-21)19-13-7-1-4-10-16(13)25-17-11-5-2-8-14(17)19/h1-12,19H,(H,22,23,24).
What are the key properties of N-(1,3-benzothiazol-2-yl)-9H-xanthene-9-carboxamide?
N-(1,3-benzothiazol-2-yl)-9H-xanthene-9-carboxamide has a molecular weight of 358.42 g/mol, XLogP of 5.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-9H-xanthene-9-carboxamide is sourced from PubChem (CID 2862916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).