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

C21H12BrClN2O3S — CID 2008516

IUPAC(1S)-1-(4-bromophenyl)-7-chloro-2-(4-methyl-1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCc1csc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2ccc(Br)cc2)n1
InChIInChI=1S/C21H12BrClN2O3S/c1-10-9-29-21(24-10)25-17(11-2-4-12(22)5-3-11)16-18(26)14-8-13(23)6-7-15(14)28-19(16)20(25)27/h2-9,17H,1H3/t17-/m0/s1
InChIKeyOJJOIBYCSLCIEW-KRWDZBQOSA-N
MW487.76 g/mol
LogP5.72
Rot. Bonds2

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

(1S)-1-(4-bromophenyl)-7-chloro-2-(4-methyl-1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 2008516) has the molecular formula C21H12BrClN2O3S and a molecular weight of 487.76 g/mol. Its IUPAC name is (1S)-1-(4-bromophenyl)-7-chloro-2-(4-methyl-1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name(1S)-1-(4-bromophenyl)-7-chloro-2-(4-methyl-1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID2008516
Molecular FormulaC21H12BrClN2O3S
Molecular Weight487.76 g/mol
Exact Mass485.94
IUPAC Name(1S)-1-(4-bromophenyl)-7-chloro-2-(4-methyl-1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCc1csc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2ccc(Br)cc2)n1
InChIInChI=1S/C21H12BrClN2O3S/c1-10-9-29-21(24-10)25-17(11-2-4-12(22)5-3-11)16-18(26)14-8-13(23)6-7-15(14)28-19(16)20(25)27/h2-9,17H,1H3/t17-/m0/s1
InChIKeyOJJOIBYCSLCIEW-KRWDZBQOSA-N
XLogP5.72
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.76
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1R)-7-chloro-1-(4-fluorophenyl)-2-(4-methyl-1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40835669
(1R)-7-bromo-1-(4-fluorophenyl)-2-(4-methyl-1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2020811
(1S)-1-(3-chlorophenyl)-7-methyl-2-(4-methyl-1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2023036
1-(3-chlorophenyl)-7-methyl-2-(4-methyl-1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3885676
(1S)-7-bromo-2-(4-methyl-1,3-thiazol-2-yl)-1-(4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2001083
(1R)-1-(4-fluorophenyl)-7-methyl-2-(4-methyl-1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2005363
(1R)-1-(4-bromophenyl)-7-chloro-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2014100
1-(4-bromophenyl)-7-chloro-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18819396
1-(4-bromophenyl)-7-chloro-2-(5-methyl-1,2-oxazol-3-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3927226
2-(4-bromophenyl)-7-chloro-1-(4-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18853487
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
(1S)-1-(3-fluorophenyl)-7-methyl-2-(4-methyl-1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 7574471

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-bromophenyl)-7-chloro-2-(4-methyl-1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of (1S)-1-(4-bromophenyl)-7-chloro-2-(4-methyl-1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 2008516) is (1S)-1-(4-bromophenyl)-7-chloro-2-(4-methyl-1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for (1S)-1-(4-bromophenyl)-7-chloro-2-(4-methyl-1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for (1S)-1-(4-bromophenyl)-7-chloro-2-(4-methyl-1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is Cc1csc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2ccc(Br)cc2)n1.
What is the InChIKey of (1S)-1-(4-bromophenyl)-7-chloro-2-(4-methyl-1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is OJJOIBYCSLCIEW-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H12BrClN2O3S/c1-10-9-29-21(24-10)25-17(11-2-4-12(22)5-3-11)16-18(26)14-8-13(23)6-7-15(14)28-19(16)20(25)27/h2-9,17H,1H3/t17-/m0/s1.
What are the key properties of (1S)-1-(4-bromophenyl)-7-chloro-2-(4-methyl-1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
(1S)-1-(4-bromophenyl)-7-chloro-2-(4-methyl-1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 487.76 g/mol, XLogP of 5.72, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-bromophenyl)-7-chloro-2-(4-methyl-1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 2008516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).