N-(4-propan-2-yl-1,3-thiazol-2-yl)-9H-xanthene-9-carboxamide

C20H18N2O2S — CID 127046038

IUPACN-(4-propan-2-yl-1,3-thiazol-2-yl)-9H-xanthene-9-carboxamide
SMILESCC(C)c1csc(NC(=O)C2c3ccccc3Oc3ccccc32)n1
InChIInChI=1S/C20H18N2O2S/c1-12(2)15-11-25-20(21-15)22-19(23)18-13-7-3-5-9-16(13)24-17-10-6-4-8-14(17)18/h3-12,18H,1-2H3,(H,21,22,23)
InChIKeyQHEBYEMECQRJMC-UHFFFAOYSA-N
MW350.44 g/mol
LogP5.14
Rot. Bonds3

About N-(4-propan-2-yl-1,3-thiazol-2-yl)-9H-xanthene-9-carboxamide

N-(4-propan-2-yl-1,3-thiazol-2-yl)-9H-xanthene-9-carboxamide (PubChem CID 127046038) has the molecular formula C20H18N2O2S and a molecular weight of 350.44 g/mol. Its IUPAC name is N-(4-propan-2-yl-1,3-thiazol-2-yl)-9H-xanthene-9-carboxamide.

Molecular Properties

Compound NameN-(4-propan-2-yl-1,3-thiazol-2-yl)-9H-xanthene-9-carboxamide
PubChem CID127046038
Molecular FormulaC20H18N2O2S
Molecular Weight350.44 g/mol
Exact Mass350.11
IUPAC NameN-(4-propan-2-yl-1,3-thiazol-2-yl)-9H-xanthene-9-carboxamide
SMILESCC(C)c1csc(NC(=O)C2c3ccccc3Oc3ccccc32)n1
InChIInChI=1S/C20H18N2O2S/c1-12(2)15-11-25-20(21-15)22-19(23)18-13-7-3-5-9-16(13)24-17-10-6-4-8-14(17)18/h3-12,18H,1-2H3,(H,21,22,23)
InChIKeyQHEBYEMECQRJMC-UHFFFAOYSA-N
XLogP5.14
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.44
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-propan-2-yl-1,3-thiazol-2-yl)-9H-xanthene-9-carboxamide?
The IUPAC name of N-(4-propan-2-yl-1,3-thiazol-2-yl)-9H-xanthene-9-carboxamide (CID 127046038) is N-(4-propan-2-yl-1,3-thiazol-2-yl)-9H-xanthene-9-carboxamide.
What is the SMILES notation for N-(4-propan-2-yl-1,3-thiazol-2-yl)-9H-xanthene-9-carboxamide?
The canonical SMILES for N-(4-propan-2-yl-1,3-thiazol-2-yl)-9H-xanthene-9-carboxamide is CC(C)c1csc(NC(=O)C2c3ccccc3Oc3ccccc32)n1.
What is the InChIKey of N-(4-propan-2-yl-1,3-thiazol-2-yl)-9H-xanthene-9-carboxamide?
The InChIKey is QHEBYEMECQRJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O2S/c1-12(2)15-11-25-20(21-15)22-19(23)18-13-7-3-5-9-16(13)24-17-10-6-4-8-14(17)18/h3-12,18H,1-2H3,(H,21,22,23).
What are the key properties of N-(4-propan-2-yl-1,3-thiazol-2-yl)-9H-xanthene-9-carboxamide?
N-(4-propan-2-yl-1,3-thiazol-2-yl)-9H-xanthene-9-carboxamide has a molecular weight of 350.44 g/mol, XLogP of 5.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-propan-2-yl-1,3-thiazol-2-yl)-9H-xanthene-9-carboxamide is sourced from PubChem (CID 127046038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).