2-amino-4-(3-fluorophenyl)-3-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrano[3,2-c]chromen-5-one

C27H17FN2O3S — CID 5074241

IUPAC2-amino-4-(3-fluorophenyl)-3-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrano[3,2-c]chromen-5-one
SMILESNC1=C(c2nc(-c3ccccc3)cs2)C(c2cccc(F)c2)c2c(c3ccccc3oc2=O)O1
InChIInChI=1S/C27H17FN2O3S/c28-17-10-6-9-16(13-17)21-22-24(18-11-4-5-12-20(18)32-27(22)31)33-25(29)23(21)26-30-19(14-34-26)15-7-2-1-3-8-15/h1-14,21H,29H2
InChIKeyROJFSEZKBBIDQQ-UHFFFAOYSA-N
MW468.51 g/mol
LogP5.91
Rot. Bonds3

About 2-amino-4-(3-fluorophenyl)-3-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrano[3,2-c]chromen-5-one

2-amino-4-(3-fluorophenyl)-3-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrano[3,2-c]chromen-5-one (PubChem CID 5074241) has the molecular formula C27H17FN2O3S and a molecular weight of 468.51 g/mol. Its IUPAC name is 2-amino-4-(3-fluorophenyl)-3-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrano[3,2-c]chromen-5-one.

Molecular Properties

Compound Name2-amino-4-(3-fluorophenyl)-3-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrano[3,2-c]chromen-5-one
PubChem CID5074241
Molecular FormulaC27H17FN2O3S
Molecular Weight468.51 g/mol
Exact Mass468.09
IUPAC Name2-amino-4-(3-fluorophenyl)-3-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrano[3,2-c]chromen-5-one
SMILESNC1=C(c2nc(-c3ccccc3)cs2)C(c2cccc(F)c2)c2c(c3ccccc3oc2=O)O1
InChIInChI=1S/C27H17FN2O3S/c28-17-10-6-9-16(13-17)21-22-24(18-11-4-5-12-20(18)32-27(22)31)33-25(29)23(21)26-30-19(14-34-26)15-7-2-1-3-8-15/h1-14,21H,29H2
InChIKeyROJFSEZKBBIDQQ-UHFFFAOYSA-N
XLogP5.91
TPSA78.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.51
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

15-amino-13-(3-fluorophenyl)-2,10-dioxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,14,16(21)-heptaen-11-one
CID 72708067
2-amino-3-(1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)-4H-pyrano[3,2-c]chromen-5-one
CID 2936265
2-amino-5-oxo-4-phenyl-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 2815057
(4S)-2-amino-4-(3-methylphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 765603
(4S)-2-amino-4-(4-fluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 680068
(4R)-2-amino-4-(4-fluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 680069
(4R)-2-amino-4-(3,4-difluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 1099039
ethyl (4S)-2-amino-4-(2,4-difluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carboxylate
CID 1002261
6-chloro-4-methyl-3-(2-phenyl-1,3-thiazol-4-yl)chromen-2-one
CID 2468825
(4S)-2-amino-4-(3-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 689723
2-amino-4-(3-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 2815055
7-(4-phenylphenyl)-7,9,10,11-tetrahydrochromeno[3,2-c]chromene-6,8-dione
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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3-fluorophenyl)-3-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrano[3,2-c]chromen-5-one?
The IUPAC name of 2-amino-4-(3-fluorophenyl)-3-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrano[3,2-c]chromen-5-one (CID 5074241) is 2-amino-4-(3-fluorophenyl)-3-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrano[3,2-c]chromen-5-one.
What is the SMILES notation for 2-amino-4-(3-fluorophenyl)-3-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrano[3,2-c]chromen-5-one?
The canonical SMILES for 2-amino-4-(3-fluorophenyl)-3-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrano[3,2-c]chromen-5-one is NC1=C(c2nc(-c3ccccc3)cs2)C(c2cccc(F)c2)c2c(c3ccccc3oc2=O)O1.
What is the InChIKey of 2-amino-4-(3-fluorophenyl)-3-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrano[3,2-c]chromen-5-one?
The InChIKey is ROJFSEZKBBIDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17FN2O3S/c28-17-10-6-9-16(13-17)21-22-24(18-11-4-5-12-20(18)32-27(22)31)33-25(29)23(21)26-30-19(14-34-26)15-7-2-1-3-8-15/h1-14,21H,29H2.
What are the key properties of 2-amino-4-(3-fluorophenyl)-3-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrano[3,2-c]chromen-5-one?
2-amino-4-(3-fluorophenyl)-3-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrano[3,2-c]chromen-5-one has a molecular weight of 468.51 g/mol, XLogP of 5.91, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3-fluorophenyl)-3-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrano[3,2-c]chromen-5-one is sourced from PubChem (CID 5074241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).