1-(4-hydroxy-3-methoxyphenyl)-2-(6-methoxy-1,3-benzothiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C26H18N2O6S — CID 4899428

IUPAC1-(4-hydroxy-3-methoxyphenyl)-2-(6-methoxy-1,3-benzothiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCOc1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4C3c3ccc(O)c(OC)c3)sc2c1
InChIInChI=1S/C26H18N2O6S/c1-32-14-8-9-16-20(12-14)35-26(27-16)28-22(13-7-10-17(29)19(11-13)33-2)21-23(30)15-5-3-4-6-18(15)34-24(21)25(28)31/h3-12,22,29H,1-2H3
InChIKeyLPXMQHDBJVYRGN-UHFFFAOYSA-N
MW486.51 g/mol
LogP4.88
Rot. Bonds4

About 1-(4-hydroxy-3-methoxyphenyl)-2-(6-methoxy-1,3-benzothiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

1-(4-hydroxy-3-methoxyphenyl)-2-(6-methoxy-1,3-benzothiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 4899428) has the molecular formula C26H18N2O6S and a molecular weight of 486.51 g/mol. Its IUPAC name is 1-(4-hydroxy-3-methoxyphenyl)-2-(6-methoxy-1,3-benzothiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name1-(4-hydroxy-3-methoxyphenyl)-2-(6-methoxy-1,3-benzothiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID4899428
Molecular FormulaC26H18N2O6S
Molecular Weight486.51 g/mol
Exact Mass486.09
IUPAC Name1-(4-hydroxy-3-methoxyphenyl)-2-(6-methoxy-1,3-benzothiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCOc1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4C3c3ccc(O)c(OC)c3)sc2c1
InChIInChI=1S/C26H18N2O6S/c1-32-14-8-9-16-20(12-14)35-26(27-16)28-22(13-7-10-17(29)19(11-13)33-2)21-23(30)15-5-3-4-6-18(15)34-24(21)25(28)31/h3-12,22,29H,1-2H3
InChIKeyLPXMQHDBJVYRGN-UHFFFAOYSA-N
XLogP4.88
TPSA102.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.51
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(1R)-2-(6-ethyl-1,3-benzothiazol-2-yl)-1-(4-hydroxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2035954
(1S)-2-(6-ethyl-1,3-benzothiazol-2-yl)-1-(4-hydroxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2035952
(1R)-2-(6-chloro-1,3-benzothiazol-2-yl)-1-(4-ethoxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2031997
(1R)-1-(4-hydroxyphenyl)-2-(6-methyl-1,3-benzothiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2032187
(1S)-1-(2,3-dimethoxyphenyl)-2-(6-ethoxy-1,3-benzothiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 41075134
(1R)-1-(3,4-dimethoxyphenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 1236620
(1S)-2-(6-fluoro-1,3-benzothiazol-2-yl)-1-(4-hydroxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2041168
(1R)-2-(6-fluoro-1,3-benzothiazol-2-yl)-1-(4-hydroxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2041169
(1R)-1-(4-hydroxy-3-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2143970
(1S)-2-(6-methyl-1,3-benzothiazol-2-yl)-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2040182
(1R)-1-(4-hydroxy-3-methoxyphenyl)-2-(4-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 1401790
1-(3-ethoxy-4-hydroxyphenyl)-2-(3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18852271

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-3-methoxyphenyl)-2-(6-methoxy-1,3-benzothiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 1-(4-hydroxy-3-methoxyphenyl)-2-(6-methoxy-1,3-benzothiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 4899428) is 1-(4-hydroxy-3-methoxyphenyl)-2-(6-methoxy-1,3-benzothiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 1-(4-hydroxy-3-methoxyphenyl)-2-(6-methoxy-1,3-benzothiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 1-(4-hydroxy-3-methoxyphenyl)-2-(6-methoxy-1,3-benzothiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is COc1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4C3c3ccc(O)c(OC)c3)sc2c1.
What is the InChIKey of 1-(4-hydroxy-3-methoxyphenyl)-2-(6-methoxy-1,3-benzothiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is LPXMQHDBJVYRGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N2O6S/c1-32-14-8-9-16-20(12-14)35-26(27-16)28-22(13-7-10-17(29)19(11-13)33-2)21-23(30)15-5-3-4-6-18(15)34-24(21)25(28)31/h3-12,22,29H,1-2H3.
What are the key properties of 1-(4-hydroxy-3-methoxyphenyl)-2-(6-methoxy-1,3-benzothiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
1-(4-hydroxy-3-methoxyphenyl)-2-(6-methoxy-1,3-benzothiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 486.51 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-3-methoxyphenyl)-2-(6-methoxy-1,3-benzothiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 4899428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).