(1R)-N-[4-(2,6-difluorophenyl)-1,3-oxazol-2-yl]-3,4-dihydro-1H-isothiochromene-1-carboxamide

C19H14F2N2O2S — CID 97320409

IUPAC(1R)-N-[4-(2,6-difluorophenyl)-1,3-oxazol-2-yl]-3,4-dihydro-1H-isothiochromene-1-carboxamide
SMILESO=C(Nc1nc(-c2c(F)cccc2F)co1)[C@@H]1SCCc2ccccc21
InChIInChI=1S/C19H14F2N2O2S/c20-13-6-3-7-14(21)16(13)15-10-25-19(22-15)23-18(24)17-12-5-2-1-4-11(12)8-9-26-17/h1-7,10,17H,8-9H2,(H,22,23,24)/t17-/m1/s1
InChIKeyXTSMYMIYUGAQGI-QGZVFWFLSA-N
MW372.40 g/mol
LogP4.59
Rot. Bonds3

About (1R)-N-[4-(2,6-difluorophenyl)-1,3-oxazol-2-yl]-3,4-dihydro-1H-isothiochromene-1-carboxamide

(1R)-N-[4-(2,6-difluorophenyl)-1,3-oxazol-2-yl]-3,4-dihydro-1H-isothiochromene-1-carboxamide (PubChem CID 97320409) has the molecular formula C19H14F2N2O2S and a molecular weight of 372.40 g/mol. Its IUPAC name is (1R)-N-[4-(2,6-difluorophenyl)-1,3-oxazol-2-yl]-3,4-dihydro-1H-isothiochromene-1-carboxamide.

Molecular Properties

Compound Name(1R)-N-[4-(2,6-difluorophenyl)-1,3-oxazol-2-yl]-3,4-dihydro-1H-isothiochromene-1-carboxamide
PubChem CID97320409
Molecular FormulaC19H14F2N2O2S
Molecular Weight372.40 g/mol
Exact Mass372.07
IUPAC Name(1R)-N-[4-(2,6-difluorophenyl)-1,3-oxazol-2-yl]-3,4-dihydro-1H-isothiochromene-1-carboxamide
SMILESO=C(Nc1nc(-c2c(F)cccc2F)co1)[C@@H]1SCCc2ccccc21
InChIInChI=1S/C19H14F2N2O2S/c20-13-6-3-7-14(21)16(13)15-10-25-19(22-15)23-18(24)17-12-5-2-1-4-11(12)8-9-26-17/h1-7,10,17H,8-9H2,(H,22,23,24)/t17-/m1/s1
InChIKeyXTSMYMIYUGAQGI-QGZVFWFLSA-N
XLogP4.59
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R)-N-[4-(2,6-difluorophenyl)-1,3-oxazol-2-yl]-3,4-dihydro-1H-isothiochromene-1-carboxamide?
The IUPAC name of (1R)-N-[4-(2,6-difluorophenyl)-1,3-oxazol-2-yl]-3,4-dihydro-1H-isothiochromene-1-carboxamide (CID 97320409) is (1R)-N-[4-(2,6-difluorophenyl)-1,3-oxazol-2-yl]-3,4-dihydro-1H-isothiochromene-1-carboxamide.
What is the SMILES notation for (1R)-N-[4-(2,6-difluorophenyl)-1,3-oxazol-2-yl]-3,4-dihydro-1H-isothiochromene-1-carboxamide?
The canonical SMILES for (1R)-N-[4-(2,6-difluorophenyl)-1,3-oxazol-2-yl]-3,4-dihydro-1H-isothiochromene-1-carboxamide is O=C(Nc1nc(-c2c(F)cccc2F)co1)[C@@H]1SCCc2ccccc21.
What is the InChIKey of (1R)-N-[4-(2,6-difluorophenyl)-1,3-oxazol-2-yl]-3,4-dihydro-1H-isothiochromene-1-carboxamide?
The InChIKey is XTSMYMIYUGAQGI-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H14F2N2O2S/c20-13-6-3-7-14(21)16(13)15-10-25-19(22-15)23-18(24)17-12-5-2-1-4-11(12)8-9-26-17/h1-7,10,17H,8-9H2,(H,22,23,24)/t17-/m1/s1.
What are the key properties of (1R)-N-[4-(2,6-difluorophenyl)-1,3-oxazol-2-yl]-3,4-dihydro-1H-isothiochromene-1-carboxamide?
(1R)-N-[4-(2,6-difluorophenyl)-1,3-oxazol-2-yl]-3,4-dihydro-1H-isothiochromene-1-carboxamide has a molecular weight of 372.40 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[4-(2,6-difluorophenyl)-1,3-oxazol-2-yl]-3,4-dihydro-1H-isothiochromene-1-carboxamide is sourced from PubChem (CID 97320409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).