8-[[2-amino-4-(2-hydroxyphenyl)pyrimidin-5-yl]methyl]-3-(1,3-benzothiazol-2-yl)-7-hydroxychromen-2-one

C27H18N4O4S — CID 164608696

IUPAC8-[[2-amino-4-(2-hydroxyphenyl)pyrimidin-5-yl]methyl]-3-(1,3-benzothiazol-2-yl)-7-hydroxychromen-2-one
SMILESNc1ncc(Cc2c(O)ccc3cc(-c4nc5ccccc5s4)c(=O)oc23)c(-c2ccccc2O)n1
InChIInChI=1S/C27H18N4O4S/c28-27-29-13-15(23(31-27)16-5-1-3-7-20(16)32)12-17-21(33)10-9-14-11-18(26(34)35-24(14)17)25-30-19-6-2-4-8-22(19)36-25/h1-11,13,32-33H,12H2,(H2,28,29,31)
InChIKeyNSHVEFXEOSYHRB-UHFFFAOYSA-N
MW494.53 g/mol
LogP5.11
Rot. Bonds4

About 8-[[2-amino-4-(2-hydroxyphenyl)pyrimidin-5-yl]methyl]-3-(1,3-benzothiazol-2-yl)-7-hydroxychromen-2-one

8-[[2-amino-4-(2-hydroxyphenyl)pyrimidin-5-yl]methyl]-3-(1,3-benzothiazol-2-yl)-7-hydroxychromen-2-one (PubChem CID 164608696) has the molecular formula C27H18N4O4S and a molecular weight of 494.53 g/mol. Its IUPAC name is 8-[[2-amino-4-(2-hydroxyphenyl)pyrimidin-5-yl]methyl]-3-(1,3-benzothiazol-2-yl)-7-hydroxychromen-2-one.

Molecular Properties

Compound Name8-[[2-amino-4-(2-hydroxyphenyl)pyrimidin-5-yl]methyl]-3-(1,3-benzothiazol-2-yl)-7-hydroxychromen-2-one
PubChem CID164608696
Molecular FormulaC27H18N4O4S
Molecular Weight494.53 g/mol
Exact Mass494.10
IUPAC Name8-[[2-amino-4-(2-hydroxyphenyl)pyrimidin-5-yl]methyl]-3-(1,3-benzothiazol-2-yl)-7-hydroxychromen-2-one
SMILESNc1ncc(Cc2c(O)ccc3cc(-c4nc5ccccc5s4)c(=O)oc23)c(-c2ccccc2O)n1
InChIInChI=1S/C27H18N4O4S/c28-27-29-13-15(23(31-27)16-5-1-3-7-20(16)32)12-17-21(33)10-9-14-11-18(26(34)35-24(14)17)25-30-19-6-2-4-8-22(19)36-25/h1-11,13,32-33H,12H2,(H2,28,29,31)
InChIKeyNSHVEFXEOSYHRB-UHFFFAOYSA-N
XLogP5.11
TPSA135.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.53
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

6-Hexyl-7-hydroxy-3-imidazo[2,1-b][1,3]benzothiazol-2-ylchromen-2-one
CID 5470407
3-(1,3-Benzothiazol-2-yl)-7-hydroxy-8-[(4-phenylpiperazin-1-yl)methyl]chromen-2-one
CID 136193872
3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-(piperidin-1-ylmethyl)-2H-chromen-2-one
CID 135399387
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
4-[2-(3,4-dihydro-2H-chromen-3-yl)-1,3-benzothiazol-6-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 117076969
2-[2-Amino-5-(2-phenyl-1,3-thiazol-4-yl)pyrimidin-4-yl]-5-methoxyphenol
CID 1068818
6-{2-Amino-5-[3-(1,3-benzothiazol-2-yl)-7-hydroxy-2-oxo-2h-8-chromenylmethyl]-4-pyrimidinyl}-7-hydroxy-8-methyl-4-phenyl-2h-2-chromenone
CID 171037579
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
4-[2-[5-(2-morpholin-4-ylethoxy)-3,4-dihydro-2H-chromen-3-yl]-1,3-benzothiazol-6-yl]pyrimidin-2-amine
CID 70908557
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

Frequently Asked Questions

What is the IUPAC name of 8-[[2-amino-4-(2-hydroxyphenyl)pyrimidin-5-yl]methyl]-3-(1,3-benzothiazol-2-yl)-7-hydroxychromen-2-one?
The IUPAC name of 8-[[2-amino-4-(2-hydroxyphenyl)pyrimidin-5-yl]methyl]-3-(1,3-benzothiazol-2-yl)-7-hydroxychromen-2-one (CID 164608696) is 8-[[2-amino-4-(2-hydroxyphenyl)pyrimidin-5-yl]methyl]-3-(1,3-benzothiazol-2-yl)-7-hydroxychromen-2-one.
What is the SMILES notation for 8-[[2-amino-4-(2-hydroxyphenyl)pyrimidin-5-yl]methyl]-3-(1,3-benzothiazol-2-yl)-7-hydroxychromen-2-one?
The canonical SMILES for 8-[[2-amino-4-(2-hydroxyphenyl)pyrimidin-5-yl]methyl]-3-(1,3-benzothiazol-2-yl)-7-hydroxychromen-2-one is Nc1ncc(Cc2c(O)ccc3cc(-c4nc5ccccc5s4)c(=O)oc23)c(-c2ccccc2O)n1.
What is the InChIKey of 8-[[2-amino-4-(2-hydroxyphenyl)pyrimidin-5-yl]methyl]-3-(1,3-benzothiazol-2-yl)-7-hydroxychromen-2-one?
The InChIKey is NSHVEFXEOSYHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18N4O4S/c28-27-29-13-15(23(31-27)16-5-1-3-7-20(16)32)12-17-21(33)10-9-14-11-18(26(34)35-24(14)17)25-30-19-6-2-4-8-22(19)36-25/h1-11,13,32-33H,12H2,(H2,28,29,31).
What are the key properties of 8-[[2-amino-4-(2-hydroxyphenyl)pyrimidin-5-yl]methyl]-3-(1,3-benzothiazol-2-yl)-7-hydroxychromen-2-one?
8-[[2-amino-4-(2-hydroxyphenyl)pyrimidin-5-yl]methyl]-3-(1,3-benzothiazol-2-yl)-7-hydroxychromen-2-one has a molecular weight of 494.53 g/mol, XLogP of 5.11, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[2-amino-4-(2-hydroxyphenyl)pyrimidin-5-yl]methyl]-3-(1,3-benzothiazol-2-yl)-7-hydroxychromen-2-one is sourced from PubChem (CID 164608696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).