(1S)-2-(6-fluoro-1,3-benzothiazol-2-yl)-1-(4-hydroxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C24H13FN2O4S — CID 2041168

IUPAC(1S)-2-(6-fluoro-1,3-benzothiazol-2-yl)-1-(4-hydroxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESO=C1c2oc3ccccc3c(=O)c2[C@H](c2ccc(O)cc2)N1c1nc2ccc(F)cc2s1
InChIInChI=1S/C24H13FN2O4S/c25-13-7-10-16-18(11-13)32-24(26-16)27-20(12-5-8-14(28)9-6-12)19-21(29)15-3-1-2-4-17(15)31-22(19)23(27)30/h1-11,20,28H/t20-/m0/s1
InChIKeyRTABLPSEMBPSDY-FQEVSTJZSA-N
MW444.44 g/mol
LogP5.00
Rot. Bonds2

About (1S)-2-(6-fluoro-1,3-benzothiazol-2-yl)-1-(4-hydroxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

(1S)-2-(6-fluoro-1,3-benzothiazol-2-yl)-1-(4-hydroxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 2041168) has the molecular formula C24H13FN2O4S and a molecular weight of 444.44 g/mol. Its IUPAC name is (1S)-2-(6-fluoro-1,3-benzothiazol-2-yl)-1-(4-hydroxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name(1S)-2-(6-fluoro-1,3-benzothiazol-2-yl)-1-(4-hydroxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID2041168
Molecular FormulaC24H13FN2O4S
Molecular Weight444.44 g/mol
Exact Mass444.06
IUPAC Name(1S)-2-(6-fluoro-1,3-benzothiazol-2-yl)-1-(4-hydroxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESO=C1c2oc3ccccc3c(=O)c2[C@H](c2ccc(O)cc2)N1c1nc2ccc(F)cc2s1
InChIInChI=1S/C24H13FN2O4S/c25-13-7-10-16-18(11-13)32-24(26-16)27-20(12-5-8-14(28)9-6-12)19-21(29)15-3-1-2-4-17(15)31-22(19)23(27)30/h1-11,20,28H/t20-/m0/s1
InChIKeyRTABLPSEMBPSDY-FQEVSTJZSA-N
XLogP5.00
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(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-hydroxyphenyl)-2-(6-methyl-1,3-benzothiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2032187
(1R)-2-(6-fluoro-1,3-benzothiazol-2-yl)-1-pyridin-3-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 41073695
(1R)-2-(1,3-benzothiazol-2-yl)-1-(3-fluorophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 41102125
(1S)-2-(6-methyl-1,3-benzothiazol-2-yl)-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2040182
1-phenyl-2-(6-propan-2-yl-1,3-benzothiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4907570
ethyl 2-[(1R)-1-(3-fluorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-1,3-benzothiazole-6-carboxylate
CID 42065987
1-(4-hydroxy-3-methoxyphenyl)-2-(6-methoxy-1,3-benzothiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4899428
2-(6-fluoro-1,3-benzothiazol-2-yl)-7-methyl-1-(4-propan-2-yloxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4892207
1-(4-ethoxyphenyl)-2-(6-fluoro-1,3-benzothiazol-2-yl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4888521
(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

Frequently Asked Questions

What is the IUPAC name of (1S)-2-(6-fluoro-1,3-benzothiazol-2-yl)-1-(4-hydroxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of (1S)-2-(6-fluoro-1,3-benzothiazol-2-yl)-1-(4-hydroxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 2041168) is (1S)-2-(6-fluoro-1,3-benzothiazol-2-yl)-1-(4-hydroxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for (1S)-2-(6-fluoro-1,3-benzothiazol-2-yl)-1-(4-hydroxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for (1S)-2-(6-fluoro-1,3-benzothiazol-2-yl)-1-(4-hydroxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is O=C1c2oc3ccccc3c(=O)c2[C@H](c2ccc(O)cc2)N1c1nc2ccc(F)cc2s1.
What is the InChIKey of (1S)-2-(6-fluoro-1,3-benzothiazol-2-yl)-1-(4-hydroxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is RTABLPSEMBPSDY-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H13FN2O4S/c25-13-7-10-16-18(11-13)32-24(26-16)27-20(12-5-8-14(28)9-6-12)19-21(29)15-3-1-2-4-17(15)31-22(19)23(27)30/h1-11,20,28H/t20-/m0/s1.
What are the key properties of (1S)-2-(6-fluoro-1,3-benzothiazol-2-yl)-1-(4-hydroxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
(1S)-2-(6-fluoro-1,3-benzothiazol-2-yl)-1-(4-hydroxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 444.44 g/mol, XLogP of 5.00, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-(6-fluoro-1,3-benzothiazol-2-yl)-1-(4-hydroxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 2041168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).