3-(1,3-benzothiazol-2-yl)-8-[(2-ethylpiperidin-1-yl)methyl]-7-hydroxychromen-2-one;3-(1,3-benzoxazol-2-yl)-7-(diethylamino)chromen-2-one;7-(diethylamino)-3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)chromen-2-one;2-(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl)oxy-2-phenylacetic acid

C87H78N8O15S — CID 159879339

IUPAC3-(1,3-benzothiazol-2-yl)-8-[(2-ethylpiperidin-1-yl)methyl]-7-hydroxychromen-2-one;3-(1,3-benzoxazol-2-yl)-7-(diethylamino)chromen-2-one;7-(diethylamino)-3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)chromen-2-one;2-(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl)oxy-2-phenylacetic acid
SMILESCCC1CCCCN1Cc1c(O)ccc2cc(-c3nc4ccccc4s3)c(=O)oc12.CCN(CC)c1ccc2cc(-c3nc4ccccc4o3)c(=O)oc2c1.CCN(CC)c1ccc2cc(-c3nnc(-c4cccnc4)o3)c(=O)oc2c1.COc1ccc2c(c1)c(=O)oc1c(C)c(OC(C(=O)O)c3ccccc3)ccc12
InChIInChI=1S/C24H24N2O3S.C23H18O6.C20H18N4O3.C20H18N2O3/c1-2-16-7-5-6-12-26(16)14-18-20(27)11-10-15-13-17(24(28)29-22(15)18)23-25-19-8-3-4-9-21(19)30-23;1-13-19(28-21(22(24)25)14-6-4-3-5-7-14)11-10-17-16-9-8-15(27-2)12-18(16)23(26)29-20(13)17;1-3-24(4-2)15-8-7-13-10-16(20(25)26-17(13)11-15)19-23-22-18(27-19)14-6-5-9-21-12-14;1-3-22(4-2)14-10-9-13-11-15(20(23)25-18(13)12-14)19-21-16-7-5-6-8-17(16)24-19/h3-4,8-11,13,16,27H,2,5-7,12,14H2,1H3;3-12,21H,1-2H3,(H,24,25);5-12H,3-4H2,1-2H3;5-12H,3-4H2,1-2H3
InChIKeyNTIDVFJCRDGKSC-UHFFFAOYSA-N
MW1507.69 g/mol
LogP18.21
Rot. Bonds18

About 3-(1,3-benzothiazol-2-yl)-8-[(2-ethylpiperidin-1-yl)methyl]-7-hydroxychromen-2-one;3-(1,3-benzoxazol-2-yl)-7-(diethylamino)chromen-2-one;7-(diethylamino)-3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)chromen-2-one;2-(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl)oxy-2-phenylacetic acid

3-(1,3-benzothiazol-2-yl)-8-[(2-ethylpiperidin-1-yl)methyl]-7-hydroxychromen-2-one;3-(1,3-benzoxazol-2-yl)-7-(diethylamino)chromen-2-one;7-(diethylamino)-3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)chromen-2-one;2-(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl)oxy-2-phenylacetic acid (PubChem CID 159879339) has the molecular formula C87H78N8O15S and a molecular weight of 1507.69 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-8-[(2-ethylpiperidin-1-yl)methyl]-7-hydroxychromen-2-one;3-(1,3-benzoxazol-2-yl)-7-(diethylamino)chromen-2-one;7-(diethylamino)-3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)chromen-2-one;2-(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl)oxy-2-phenylacetic acid.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-8-[(2-ethylpiperidin-1-yl)methyl]-7-hydroxychromen-2-one;3-(1,3-benzoxazol-2-yl)-7-(diethylamino)chromen-2-one;7-(diethylamino)-3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)chromen-2-one;2-(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl)oxy-2-phenylacetic acid
PubChem CID159879339
Molecular FormulaC87H78N8O15S
Molecular Weight1507.69 g/mol
Exact Mass1506.53
IUPAC Name3-(1,3-benzothiazol-2-yl)-8-[(2-ethylpiperidin-1-yl)methyl]-7-hydroxychromen-2-one;3-(1,3-benzoxazol-2-yl)-7-(diethylamino)chromen-2-one;7-(diethylamino)-3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)chromen-2-one;2-(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl)oxy-2-phenylacetic acid
SMILESCCC1CCCCN1Cc1c(O)ccc2cc(-c3nc4ccccc4s3)c(=O)oc12.CCN(CC)c1ccc2cc(-c3nc4ccccc4o3)c(=O)oc2c1.CCN(CC)c1ccc2cc(-c3nnc(-c4cccnc4)o3)c(=O)oc2c1.COc1ccc2c(c1)c(=O)oc1c(C)c(OC(C(=O)O)c3ccccc3)ccc12
InChIInChI=1S/C24H24N2O3S.C23H18O6.C20H18N4O3.C20H18N2O3/c1-2-16-7-5-6-12-26(16)14-18-20(27)11-10-15-13-17(24(28)29-22(15)18)23-25-19-8-3-4-9-21(19)30-23;1-13-19(28-21(22(24)25)14-6-4-3-5-7-14)11-10-17-16-9-8-15(27-2)12-18(16)23(26)29-20(13)17;1-3-24(4-2)15-8-7-13-10-16(20(25)26-17(13)11-15)19-23-22-18(27-19)14-6-5-9-21-12-14;1-3-22(4-2)14-10-9-13-11-15(20(23)25-18(13)12-14)19-21-16-7-5-6-8-17(16)24-19/h3-4,8-11,13,16,27H,2,5-7,12,14H2,1H3;3-12,21H,1-2H3,(H,24,25);5-12H,3-4H2,1-2H3;5-12H,3-4H2,1-2H3
InChIKeyNTIDVFJCRDGKSC-UHFFFAOYSA-N
XLogP18.21
TPSA297.28 Ų
H-Bond Donors2
H-Bond Acceptors23
Rotatable Bonds18
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001507.69
LogP ≤ 518.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'coumarin_A(2)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-8-[(2-ethylpiperidin-1-yl)methyl]-7-hydroxychromen-2-one;3-(1,3-benzoxazol-2-yl)-7-(diethylamino)chromen-2-one;7-(diethylamino)-3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)chromen-2-one;2-(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl)oxy-2-phenylacetic acid?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-8-[(2-ethylpiperidin-1-yl)methyl]-7-hydroxychromen-2-one;3-(1,3-benzoxazol-2-yl)-7-(diethylamino)chromen-2-one;7-(diethylamino)-3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)chromen-2-one;2-(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl)oxy-2-phenylacetic acid (CID 159879339) is 3-(1,3-benzothiazol-2-yl)-8-[(2-ethylpiperidin-1-yl)methyl]-7-hydroxychromen-2-one;3-(1,3-benzoxazol-2-yl)-7-(diethylamino)chromen-2-one;7-(diethylamino)-3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)chromen-2-one;2-(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl)oxy-2-phenylacetic acid.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-8-[(2-ethylpiperidin-1-yl)methyl]-7-hydroxychromen-2-one;3-(1,3-benzoxazol-2-yl)-7-(diethylamino)chromen-2-one;7-(diethylamino)-3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)chromen-2-one;2-(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl)oxy-2-phenylacetic acid?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-8-[(2-ethylpiperidin-1-yl)methyl]-7-hydroxychromen-2-one;3-(1,3-benzoxazol-2-yl)-7-(diethylamino)chromen-2-one;7-(diethylamino)-3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)chromen-2-one;2-(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl)oxy-2-phenylacetic acid is CCC1CCCCN1Cc1c(O)ccc2cc(-c3nc4ccccc4s3)c(=O)oc12.CCN(CC)c1ccc2cc(-c3nc4ccccc4o3)c(=O)oc2c1.CCN(CC)c1ccc2cc(-c3nnc(-c4cccnc4)o3)c(=O)oc2c1.COc1ccc2c(c1)c(=O)oc1c(C)c(OC(C(=O)O)c3ccccc3)ccc12.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-8-[(2-ethylpiperidin-1-yl)methyl]-7-hydroxychromen-2-one;3-(1,3-benzoxazol-2-yl)-7-(diethylamino)chromen-2-one;7-(diethylamino)-3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)chromen-2-one;2-(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl)oxy-2-phenylacetic acid?
The InChIKey is NTIDVFJCRDGKSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O3S.C23H18O6.C20H18N4O3.C20H18N2O3/c1-2-16-7-5-6-12-26(16)14-18-20(27)11-10-15-13-17(24(28)29-22(15)18)23-25-19-8-3-4-9-21(19)30-23;1-13-19(28-21(22(24)25)14-6-4-3-5-7-14)11-10-17-16-9-8-15(27-2)12-18(16)23(26)29-20(13)17;1-3-24(4-2)15-8-7-13-10-16(20(25)26-17(13)11-15)19-23-22-18(27-19)14-6-5-9-21-12-14;1-3-22(4-2)14-10-9-13-11-15(20(23)25-18(13)12-14)19-21-16-7-5-6-8-17(16)24-19/h3-4,8-11,13,16,27H,2,5-7,12,14H2,1H3;3-12,21H,1-2H3,(H,24,25);5-12H,3-4H2,1-2H3;5-12H,3-4H2,1-2H3.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-8-[(2-ethylpiperidin-1-yl)methyl]-7-hydroxychromen-2-one;3-(1,3-benzoxazol-2-yl)-7-(diethylamino)chromen-2-one;7-(diethylamino)-3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)chromen-2-one;2-(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl)oxy-2-phenylacetic acid?
3-(1,3-benzothiazol-2-yl)-8-[(2-ethylpiperidin-1-yl)methyl]-7-hydroxychromen-2-one;3-(1,3-benzoxazol-2-yl)-7-(diethylamino)chromen-2-one;7-(diethylamino)-3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)chromen-2-one;2-(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl)oxy-2-phenylacetic acid has a molecular weight of 1507.69 g/mol, XLogP of 18.21, 18 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-8-[(2-ethylpiperidin-1-yl)methyl]-7-hydroxychromen-2-one;3-(1,3-benzoxazol-2-yl)-7-(diethylamino)chromen-2-one;7-(diethylamino)-3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)chromen-2-one;2-(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl)oxy-2-phenylacetic acid is sourced from PubChem (CID 159879339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).