(1S)-2-(6-methyl-1,3-benzothiazol-2-yl)-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

C25H16N2O3S — CID 2040182

IUPAC(1S)-2-(6-methyl-1,3-benzothiazol-2-yl)-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCc1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@@H]3c3ccccc3)sc2c1
InChIInChI=1S/C25H16N2O3S/c1-14-11-12-17-19(13-14)31-25(26-17)27-21(15-7-3-2-4-8-15)20-22(28)16-9-5-6-10-18(16)30-23(20)24(27)29/h2-13,21H,1H3/t21-/m0/s1
InChIKeyRMWUCLFFFVHHTP-NRFANRHFSA-N
MW424.48 g/mol
LogP5.46
Rot. Bonds2

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

(1S)-2-(6-methyl-1,3-benzothiazol-2-yl)-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 2040182) has the molecular formula C25H16N2O3S and a molecular weight of 424.48 g/mol. Its IUPAC name is (1S)-2-(6-methyl-1,3-benzothiazol-2-yl)-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name(1S)-2-(6-methyl-1,3-benzothiazol-2-yl)-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID2040182
Molecular FormulaC25H16N2O3S
Molecular Weight424.48 g/mol
Exact Mass424.09
IUPAC Name(1S)-2-(6-methyl-1,3-benzothiazol-2-yl)-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCc1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@@H]3c3ccccc3)sc2c1
InChIInChI=1S/C25H16N2O3S/c1-14-11-12-17-19(13-14)31-25(26-17)27-21(15-7-3-2-4-8-15)20-22(28)16-9-5-6-10-18(16)30-23(20)24(27)29/h2-13,21H,1H3/t21-/m0/s1
InChIKeyRMWUCLFFFVHHTP-NRFANRHFSA-N
XLogP5.46
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.48
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1R)-1-(4-hydroxyphenyl)-2-(6-methyl-1,3-benzothiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2032187
1-phenyl-2-(6-propan-2-yl-1,3-benzothiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4907570
(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)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 1303350
(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)-7-chloro-1-(3-methoxyphenyl)-2-(6-methyl-1,3-benzothiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2041173
7-methyl-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4271735
ethyl 2-[1-(3-hydroxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-1,3-benzothiazole-6-carboxylate
CID 4891139
(1R)-2-(1,3-benzothiazol-2-yl)-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 42065977
(1S)-2-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 41074707

Frequently Asked Questions

What is the IUPAC name of (1S)-2-(6-methyl-1,3-benzothiazol-2-yl)-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of (1S)-2-(6-methyl-1,3-benzothiazol-2-yl)-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 2040182) is (1S)-2-(6-methyl-1,3-benzothiazol-2-yl)-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for (1S)-2-(6-methyl-1,3-benzothiazol-2-yl)-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for (1S)-2-(6-methyl-1,3-benzothiazol-2-yl)-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is Cc1ccc2nc(N3C(=O)c4oc5ccccc5c(=O)c4[C@@H]3c3ccccc3)sc2c1.
What is the InChIKey of (1S)-2-(6-methyl-1,3-benzothiazol-2-yl)-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is RMWUCLFFFVHHTP-NRFANRHFSA-N. The full InChI is InChI=1S/C25H16N2O3S/c1-14-11-12-17-19(13-14)31-25(26-17)27-21(15-7-3-2-4-8-15)20-22(28)16-9-5-6-10-18(16)30-23(20)24(27)29/h2-13,21H,1H3/t21-/m0/s1.
What are the key properties of (1S)-2-(6-methyl-1,3-benzothiazol-2-yl)-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
(1S)-2-(6-methyl-1,3-benzothiazol-2-yl)-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 424.48 g/mol, XLogP of 5.46, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-(6-methyl-1,3-benzothiazol-2-yl)-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 2040182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).