6-[2-amino-5-[[3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-oxochromen-8-yl]methyl]pyrimidin-4-yl]-7-hydroxy-8-methyl-4-phenylchromen-2-one

C37H24N4O6S — CID 171037579

IUPAC6-[2-amino-5-[[3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-oxochromen-8-yl]methyl]pyrimidin-4-yl]-7-hydroxy-8-methyl-4-phenylchromen-2-one
SMILESCc1c(O)c(-c2nc(N)ncc2Cc2c(O)ccc3cc(-c4nc5ccccc5s4)c(=O)oc23)cc2c(-c3ccccc3)cc(=O)oc12
InChIInChI=1S/C37H24N4O6S/c1-18-32(44)25(15-23-22(16-30(43)46-33(18)23)19-7-3-2-4-8-19)31-21(17-39-37(38)41-31)14-24-28(42)12-11-20-13-26(36(45)47-34(20)24)35-40-27-9-5-6-10-29(27)48-35/h2-13,15-17,42,44H,14H2,1H3,(H2,38,39,41)
InChIKeyDHTZMHGFMUCMSV-UHFFFAOYSA-N
MW652.69 g/mol
LogP7.19
Rot. Bonds5

About 6-[2-amino-5-[[3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-oxochromen-8-yl]methyl]pyrimidin-4-yl]-7-hydroxy-8-methyl-4-phenylchromen-2-one

6-[2-amino-5-[[3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-oxochromen-8-yl]methyl]pyrimidin-4-yl]-7-hydroxy-8-methyl-4-phenylchromen-2-one (PubChem CID 171037579) has the molecular formula C37H24N4O6S and a molecular weight of 652.69 g/mol. Its IUPAC name is 6-[2-amino-5-[[3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-oxochromen-8-yl]methyl]pyrimidin-4-yl]-7-hydroxy-8-methyl-4-phenylchromen-2-one.

Molecular Properties

Compound Name6-[2-amino-5-[[3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-oxochromen-8-yl]methyl]pyrimidin-4-yl]-7-hydroxy-8-methyl-4-phenylchromen-2-one
PubChem CID171037579
Molecular FormulaC37H24N4O6S
Molecular Weight652.69 g/mol
Exact Mass652.14
IUPAC Name6-[2-amino-5-[[3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-oxochromen-8-yl]methyl]pyrimidin-4-yl]-7-hydroxy-8-methyl-4-phenylchromen-2-one
SMILESCc1c(O)c(-c2nc(N)ncc2Cc2c(O)ccc3cc(-c4nc5ccccc5s4)c(=O)oc23)cc2c(-c3ccccc3)cc(=O)oc12
InChIInChI=1S/C37H24N4O6S/c1-18-32(44)25(15-23-22(16-30(43)46-33(18)23)19-7-3-2-4-8-19)31-21(17-39-37(38)41-31)14-24-28(42)12-11-20-13-26(36(45)47-34(20)24)35-40-27-9-5-6-10-29(27)48-35/h2-13,15-17,42,44H,14H2,1H3,(H2,38,39,41)
InChIKeyDHTZMHGFMUCMSV-UHFFFAOYSA-N
XLogP7.19
TPSA165.57 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500652.69
LogP ≤ 57.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 6-[2-amino-5-[[3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-oxochromen-8-yl]methyl]pyrimidin-4-yl]-7-hydroxy-8-methyl-4-phenylchromen-2-one with MolForge

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Related Compounds

6-Hexyl-7-hydroxy-3-imidazo[2,1-b][1,3]benzothiazol-2-ylchromen-2-one
CID 5470407
4-[2-(6-methyl-3,4-dihydro-2H-chromen-3-yl)-1,3-benzothiazol-6-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 117076968
2-[2-Amino-5-(2-phenyl-1,3-thiazol-4-yl)pyrimidin-4-yl]-5-methoxyphenol
CID 1068818
8-[2-Amino-4-(2-hydroxyphenyl)-5-pyrimidylmethyl]-3-(1,3-benzthiazol-2-yl)-7-hydroxy-2 H-2-chromenone
CID 164608696
6-{4-[3-(1,3-Benzothiazol-2-yl)-7-hydroxy-2-oxo-2h-8-chromenylmethyl]-1h-3-pyrazolyl}-7-hydroxy-8-methyl-4-phenyl-2h-2-chromenone
CID 171037578
6-(2-Amino-5-{3-[2-amino-5-(4-methyl-1,3-thiazol-2-yl}-4-pyrimidinyl]-5-ethyl-2,6-dihydroxybenzyl}-4-pyrimidinyl)-7-hydroxy-8-methyl-4-phenyl-2h-chromen-2-one
CID 171037583
methyl 3-[6-(2-aminopyrimidin-4-yl)-1,3-benzothiazol-2-yl]-3,4-dihydro-2H-chromene-6-carboxylate
CID 70908654
methyl 2-[3-[6-(2-aminopyrimidin-4-yl)-1,3-benzothiazol-2-yl]-3,4-dihydro-2H-chromen-6-yl]acetate
CID 70908716
4-[2-(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-1,3-benzothiazol-6-yl]pyrimidin-2-amine
CID 70908862
6-Hexyl-7-hydroxy-3-(4-pyrimidin-4-yl-1,3-thiazol-2-yl)chromen-2-one
CID 136107717
pyrimidin-4-yl 2-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-1,3-benzothiazole-6-carboxylate
CID 136455069
Pyrimidin-4-yl 2-(4-hydroxy-3,5-dimethylphenyl)-1,3-benzothiazole-6-carboxylate
CID 136455081

Frequently Asked Questions

What is the IUPAC name of 6-[2-amino-5-[[3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-oxochromen-8-yl]methyl]pyrimidin-4-yl]-7-hydroxy-8-methyl-4-phenylchromen-2-one?
The IUPAC name of 6-[2-amino-5-[[3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-oxochromen-8-yl]methyl]pyrimidin-4-yl]-7-hydroxy-8-methyl-4-phenylchromen-2-one (CID 171037579) is 6-[2-amino-5-[[3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-oxochromen-8-yl]methyl]pyrimidin-4-yl]-7-hydroxy-8-methyl-4-phenylchromen-2-one.
What is the SMILES notation for 6-[2-amino-5-[[3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-oxochromen-8-yl]methyl]pyrimidin-4-yl]-7-hydroxy-8-methyl-4-phenylchromen-2-one?
The canonical SMILES for 6-[2-amino-5-[[3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-oxochromen-8-yl]methyl]pyrimidin-4-yl]-7-hydroxy-8-methyl-4-phenylchromen-2-one is Cc1c(O)c(-c2nc(N)ncc2Cc2c(O)ccc3cc(-c4nc5ccccc5s4)c(=O)oc23)cc2c(-c3ccccc3)cc(=O)oc12.
What is the InChIKey of 6-[2-amino-5-[[3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-oxochromen-8-yl]methyl]pyrimidin-4-yl]-7-hydroxy-8-methyl-4-phenylchromen-2-one?
The InChIKey is DHTZMHGFMUCMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H24N4O6S/c1-18-32(44)25(15-23-22(16-30(43)46-33(18)23)19-7-3-2-4-8-19)31-21(17-39-37(38)41-31)14-24-28(42)12-11-20-13-26(36(45)47-34(20)24)35-40-27-9-5-6-10-29(27)48-35/h2-13,15-17,42,44H,14H2,1H3,(H2,38,39,41).
What are the key properties of 6-[2-amino-5-[[3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-oxochromen-8-yl]methyl]pyrimidin-4-yl]-7-hydroxy-8-methyl-4-phenylchromen-2-one?
6-[2-amino-5-[[3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-oxochromen-8-yl]methyl]pyrimidin-4-yl]-7-hydroxy-8-methyl-4-phenylchromen-2-one has a molecular weight of 652.69 g/mol, XLogP of 7.19, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-amino-5-[[3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-oxochromen-8-yl]methyl]pyrimidin-4-yl]-7-hydroxy-8-methyl-4-phenylchromen-2-one is sourced from PubChem (CID 171037579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).