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

C22H14BrClN2O3S — CID 4555244

IUPAC7-bromo-1-(3-chlorophenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCc1nc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3C2c2cccc(Cl)c2)sc1C
InChIInChI=1S/C22H14BrClN2O3S/c1-10-11(2)30-22(25-10)26-18(12-4-3-5-14(24)8-12)17-19(27)15-9-13(23)6-7-16(15)29-20(17)21(26)28/h3-9,18H,1-2H3
InChIKeyAXJIULUGZOCQKH-UHFFFAOYSA-N
MW501.79 g/mol
LogP6.03
Rot. Bonds2

About 7-bromo-1-(3-chlorophenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

7-bromo-1-(3-chlorophenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 4555244) has the molecular formula C22H14BrClN2O3S and a molecular weight of 501.79 g/mol. Its IUPAC name is 7-bromo-1-(3-chlorophenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name7-bromo-1-(3-chlorophenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID4555244
Molecular FormulaC22H14BrClN2O3S
Molecular Weight501.79 g/mol
Exact Mass499.96
IUPAC Name7-bromo-1-(3-chlorophenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCc1nc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3C2c2cccc(Cl)c2)sc1C
InChIInChI=1S/C22H14BrClN2O3S/c1-10-11(2)30-22(25-10)26-18(12-4-3-5-14(24)8-12)17-19(27)15-9-13(23)6-7-16(15)29-20(17)21(26)28/h3-9,18H,1-2H3
InChIKeyAXJIULUGZOCQKH-UHFFFAOYSA-N
XLogP6.03
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.79
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1R)-7-bromo-1-(3,4-dichlorophenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2019152
(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-chloro-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3709492
7-bromo-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3,4,5-trimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4707698
7-bromo-1,2-bis(3-chlorophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18854898
7-chloro-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(4-fluorophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4551294
(1R)-7-chloro-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(4-propan-2-ylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2006592
1-(4-bromophenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4707931
7-bromo-1-(3-bromophenyl)-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4704932
7-bromo-1-(3-bromophenyl)-2-(3-chlorophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18854377
ethyl 2-[1-(3-bromophenyl)-7-chloro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4708475
(1S)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3-hydroxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2144437

Frequently Asked Questions

What is the IUPAC name of 7-bromo-1-(3-chlorophenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 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) is 7-bromo-1-(3-chlorophenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 7-bromo-1-(3-chlorophenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 7-bromo-1-(3-chlorophenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is Cc1nc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3C2c2cccc(Cl)c2)sc1C.
What is the InChIKey of 7-bromo-1-(3-chlorophenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is AXJIULUGZOCQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14BrClN2O3S/c1-10-11(2)30-22(25-10)26-18(12-4-3-5-14(24)8-12)17-19(27)15-9-13(23)6-7-16(15)29-20(17)21(26)28/h3-9,18H,1-2H3.
What are the key properties of 7-bromo-1-(3-chlorophenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
7-bromo-1-(3-chlorophenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 501.79 g/mol, XLogP of 6.03, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-(3-chlorophenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 4555244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).