(1S)-7-bromo-1-(3,4-dimethoxyphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C22H15BrN2O5S — CID 40835653

IUPAC(1S)-7-bromo-1-(3,4-dimethoxyphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCOc1ccc([C@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2nccs2)cc1OC
InChIInChI=1S/C22H15BrN2O5S/c1-28-15-5-3-11(9-16(15)29-2)18-17-19(26)13-10-12(23)4-6-14(13)30-20(17)21(27)25(18)22-24-7-8-31-22/h3-10,18H,1-2H3/t18-/m0/s1
InChIKeyPGUXKXLVGNFSNN-SFHVURJKSA-N
MW499.34 g/mol
LogP4.78
Rot. Bonds4

About (1S)-7-bromo-1-(3,4-dimethoxyphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

(1S)-7-bromo-1-(3,4-dimethoxyphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 40835653) has the molecular formula C22H15BrN2O5S and a molecular weight of 499.34 g/mol. Its IUPAC name is (1S)-7-bromo-1-(3,4-dimethoxyphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name(1S)-7-bromo-1-(3,4-dimethoxyphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID40835653
Molecular FormulaC22H15BrN2O5S
Molecular Weight499.34 g/mol
Exact Mass497.99
IUPAC Name(1S)-7-bromo-1-(3,4-dimethoxyphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCOc1ccc([C@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2nccs2)cc1OC
InChIInChI=1S/C22H15BrN2O5S/c1-28-15-5-3-11(9-16(15)29-2)18-17-19(26)13-10-12(23)4-6-14(13)30-20(17)21(27)25(18)22-24-7-8-31-22/h3-10,18H,1-2H3/t18-/m0/s1
InChIKeyPGUXKXLVGNFSNN-SFHVURJKSA-N
XLogP4.78
TPSA81.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.34
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (1S)-7-bromo-1-(3,4-dimethoxyphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-bromo-1-(4-butoxy-3-methoxyphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4707733
(1S)-7-chloro-1-(3,4-dimethoxyphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2011618
7-bromo-1-(4-tert-butylphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3814948
(1R)-1-(4-bromophenyl)-7-methyl-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2013917
(1R)-7-methyl-2-(1,3-thiazol-2-yl)-1-(3,4,5-trimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40971285
7-chloro-1-(3-methoxy-4-prop-2-enoxyphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4708713
1-(3-methoxy-4-pentoxyphenyl)-7-methyl-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4707407
7-bromo-1-(3-phenoxyphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4707674
7-bromo-1-(4-hexoxyphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4707854
7-chloro-2-(1,3-thiazol-2-yl)-1-(3,4,5-trimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 5193551
7-bromo-1-(3,4-dimethoxyphenyl)-2-(6-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18819708
7-chloro-1-(4-methoxyphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4011625

Frequently Asked Questions

What is the IUPAC name of (1S)-7-bromo-1-(3,4-dimethoxyphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of (1S)-7-bromo-1-(3,4-dimethoxyphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 40835653) is (1S)-7-bromo-1-(3,4-dimethoxyphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for (1S)-7-bromo-1-(3,4-dimethoxyphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for (1S)-7-bromo-1-(3,4-dimethoxyphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is COc1ccc([C@H]2c3c(oc4ccc(Br)cc4c3=O)C(=O)N2c2nccs2)cc1OC.
What is the InChIKey of (1S)-7-bromo-1-(3,4-dimethoxyphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is PGUXKXLVGNFSNN-SFHVURJKSA-N. The full InChI is InChI=1S/C22H15BrN2O5S/c1-28-15-5-3-11(9-16(15)29-2)18-17-19(26)13-10-12(23)4-6-14(13)30-20(17)21(27)25(18)22-24-7-8-31-22/h3-10,18H,1-2H3/t18-/m0/s1.
What are the key properties of (1S)-7-bromo-1-(3,4-dimethoxyphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
(1S)-7-bromo-1-(3,4-dimethoxyphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 499.34 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-7-bromo-1-(3,4-dimethoxyphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 40835653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).