(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

C22H13BrCl2N2O3S — CID 2019152

IUPAC(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
SMILESCc1nc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3[C@H]2c2ccc(Cl)c(Cl)c2)sc1C
InChIInChI=1S/C22H13BrCl2N2O3S/c1-9-10(2)31-22(26-9)27-18(11-3-5-14(24)15(25)7-11)17-19(28)13-8-12(23)4-6-16(13)30-20(17)21(27)29/h3-8,18H,1-2H3/t18-/m1/s1
InChIKeyLQWKCPQONBXFIH-GOSISDBHSA-N
MW536.23 g/mol
LogP6.69
Rot. Bonds2

About (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

(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 (PubChem CID 2019152) has the molecular formula C22H13BrCl2N2O3S and a molecular weight of 536.23 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID2019152
Molecular FormulaC22H13BrCl2N2O3S
Molecular Weight536.23 g/mol
Exact Mass533.92
IUPAC Name(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
SMILESCc1nc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3[C@H]2c2ccc(Cl)c(Cl)c2)sc1C
InChIInChI=1S/C22H13BrCl2N2O3S/c1-9-10(2)31-22(26-9)27-18(11-3-5-14(24)15(25)7-11)17-19(28)13-8-12(23)4-6-16(13)30-20(17)21(27)29/h3-8,18H,1-2H3/t18-/m1/s1
InChIKeyLQWKCPQONBXFIH-GOSISDBHSA-N
XLogP6.69
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.23
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
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
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-(3,4-dichlorophenyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4707220
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-chloro-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(4-fluorophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4551294
7-bromo-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3-ethoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4707843
(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
7-bromo-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(4-hexoxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4707877
(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-(4-bromophenyl)-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4704936
1-(4-tert-butylphenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3333231

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nc(N2C(=O)c3oc4ccc(Br)cc4c(=O)c3[C@H]2c2ccc(Cl)c(Cl)c2)sc1C.
What is the InChIKey of (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?
The InChIKey is LQWKCPQONBXFIH-GOSISDBHSA-N. The full InChI is InChI=1S/C22H13BrCl2N2O3S/c1-9-10(2)31-22(26-9)27-18(11-3-5-14(24)15(25)7-11)17-19(28)13-8-12(23)4-6-16(13)30-20(17)21(27)29/h3-8,18H,1-2H3/t18-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 536.23 g/mol, XLogP of 6.69, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 2019152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).