(1S)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3-hydroxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C22H16N2O4S — CID 2144437

IUPAC(1S)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3-hydroxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCc1nc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2cccc(O)c2)sc1C
InChIInChI=1S/C22H16N2O4S/c1-11-12(2)29-22(23-11)24-18(13-6-5-7-14(25)10-13)17-19(26)15-8-3-4-9-16(15)28-20(17)21(24)27/h3-10,18,25H,1-2H3/t18-/m0/s1
InChIKeyYXXJJGXMNFOOJF-SFHVURJKSA-N
MW404.45 g/mol
LogP4.32
Rot. Bonds2

About (1S)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3-hydroxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

(1S)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3-hydroxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 2144437) has the molecular formula C22H16N2O4S and a molecular weight of 404.45 g/mol. Its IUPAC name is (1S)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3-hydroxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name(1S)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3-hydroxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID2144437
Molecular FormulaC22H16N2O4S
Molecular Weight404.45 g/mol
Exact Mass404.08
IUPAC Name(1S)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3-hydroxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCc1nc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2cccc(O)c2)sc1C
InChIInChI=1S/C22H16N2O4S/c1-11-12(2)29-22(23-11)24-18(13-6-5-7-14(25)10-13)17-19(26)15-8-3-4-9-16(15)28-20(17)21(24)27/h3-10,18,25H,1-2H3/t18-/m0/s1
InChIKeyYXXJJGXMNFOOJF-SFHVURJKSA-N
XLogP4.32
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(1S)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2144435
(1R)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 1303350
2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-pyridin-4-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4503127
(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
2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-pyridin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19133979
(1S)-1-(3-hydroxyphenyl)-2-(4-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 1402414
ethyl 2-[1-(3-hydroxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-1,3-benzothiazole-6-carboxylate
CID 4891139
(1R)-7-chloro-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3-fluorophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 41009340
7-bromo-1-(3-chlorophenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4555244
1-(3-hydroxyphenyl)-7-methyl-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4704912
methyl 2-[7-chloro-1-(3-hydroxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4708624
ethyl 2-[(1S)-1-(3-bromophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 1303213

Frequently Asked Questions

What is the IUPAC name of (1S)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3-hydroxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of (1S)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3-hydroxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 2144437) is (1S)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3-hydroxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for (1S)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3-hydroxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for (1S)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3-hydroxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is Cc1nc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2cccc(O)c2)sc1C.
What is the InChIKey of (1S)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3-hydroxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is YXXJJGXMNFOOJF-SFHVURJKSA-N. The full InChI is InChI=1S/C22H16N2O4S/c1-11-12(2)29-22(23-11)24-18(13-6-5-7-14(25)10-13)17-19(26)15-8-3-4-9-16(15)28-20(17)21(24)27/h3-10,18,25H,1-2H3/t18-/m0/s1.
What are the key properties of (1S)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3-hydroxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
(1S)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3-hydroxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 404.45 g/mol, XLogP of 4.32, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3-hydroxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 2144437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).