2-amino-3-(1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)-4H-pyrano[3,2-c]chromen-5-one

C25H15ClN2O3S — CID 2936265

IUPAC2-amino-3-(1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)-4H-pyrano[3,2-c]chromen-5-one
SMILESNC1=C(c2nc3ccccc3s2)C(c2ccc(Cl)cc2)c2c(c3ccccc3oc2=O)O1
InChIInChI=1S/C25H15ClN2O3S/c26-14-11-9-13(10-12-14)19-20-22(15-5-1-3-7-17(15)30-25(20)29)31-23(27)21(19)24-28-16-6-2-4-8-18(16)32-24/h1-12,19H,27H2
InChIKeyZVDGFQGNGBGUJK-UHFFFAOYSA-N
MW458.93 g/mol
LogP5.91
Rot. Bonds2

About 2-amino-3-(1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)-4H-pyrano[3,2-c]chromen-5-one

2-amino-3-(1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)-4H-pyrano[3,2-c]chromen-5-one (PubChem CID 2936265) has the molecular formula C25H15ClN2O3S and a molecular weight of 458.93 g/mol. Its IUPAC name is 2-amino-3-(1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)-4H-pyrano[3,2-c]chromen-5-one.

Molecular Properties

Compound Name2-amino-3-(1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)-4H-pyrano[3,2-c]chromen-5-one
PubChem CID2936265
Molecular FormulaC25H15ClN2O3S
Molecular Weight458.93 g/mol
Exact Mass458.05
IUPAC Name2-amino-3-(1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)-4H-pyrano[3,2-c]chromen-5-one
SMILESNC1=C(c2nc3ccccc3s2)C(c2ccc(Cl)cc2)c2c(c3ccccc3oc2=O)O1
InChIInChI=1S/C25H15ClN2O3S/c26-14-11-9-13(10-12-14)19-20-22(15-5-1-3-7-17(15)30-25(20)29)31-23(27)21(19)24-28-16-6-2-4-8-18(16)32-24/h1-12,19H,27H2
InChIKeyZVDGFQGNGBGUJK-UHFFFAOYSA-N
XLogP5.91
TPSA78.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.93
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

13-amino-11-(4-chlorophenyl)-8,18-dioxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12,14,16-heptaen-9-one
CID 15425881
2-amino-4-(3-fluorophenyl)-3-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrano[3,2-c]chromen-5-one
CID 5074241
2-amino-5-oxo-4-phenyl-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 2815057
2,7-diamino-8-(1,3-benzothiazol-2-yl)-9-(4-chlorophenyl)-5,9-dihydro-4H-thieno[3,2-f]chromene-1-carbonitrile
CID 170995343
2-amino-4-(4-tert-butylphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 102552229
(4R)-2-amino-4-(4-tert-butylphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 100817215
(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
14-amino-11-(4-chlorophenyl)-13-imino-8,18-dioxa-14,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,12(17),15-hexaen-9-one
CID 101007667
(4S)-2-amino-4-(2,4-dichlorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 1039920
2-amino-4-(2-chloro-6-fluorophenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 3118451

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)-4H-pyrano[3,2-c]chromen-5-one?
The IUPAC name of 2-amino-3-(1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)-4H-pyrano[3,2-c]chromen-5-one (CID 2936265) is 2-amino-3-(1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)-4H-pyrano[3,2-c]chromen-5-one.
What is the SMILES notation for 2-amino-3-(1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)-4H-pyrano[3,2-c]chromen-5-one?
The canonical SMILES for 2-amino-3-(1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)-4H-pyrano[3,2-c]chromen-5-one is NC1=C(c2nc3ccccc3s2)C(c2ccc(Cl)cc2)c2c(c3ccccc3oc2=O)O1.
What is the InChIKey of 2-amino-3-(1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)-4H-pyrano[3,2-c]chromen-5-one?
The InChIKey is ZVDGFQGNGBGUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15ClN2O3S/c26-14-11-9-13(10-12-14)19-20-22(15-5-1-3-7-17(15)30-25(20)29)31-23(27)21(19)24-28-16-6-2-4-8-18(16)32-24/h1-12,19H,27H2.
What are the key properties of 2-amino-3-(1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)-4H-pyrano[3,2-c]chromen-5-one?
2-amino-3-(1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)-4H-pyrano[3,2-c]chromen-5-one has a molecular weight of 458.93 g/mol, XLogP of 5.91, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)-4H-pyrano[3,2-c]chromen-5-one is sourced from PubChem (CID 2936265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).