(1R)-6-methoxy-1-(4-nitrophenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C21H13N3O6S — CID 41417961

IUPAC(1R)-6-methoxy-1-(4-nitrophenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCOc1ccc2c(=O)c3c(oc2c1)C(=O)N(c1nccs1)[C@@H]3c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H13N3O6S/c1-29-13-6-7-14-15(10-13)30-19-16(18(14)25)17(11-2-4-12(5-3-11)24(27)28)23(20(19)26)21-22-8-9-31-21/h2-10,17H,1H3/t17-/m1/s1
InChIKeyWWNRIMIUFYBYRY-QGZVFWFLSA-N
MW435.42 g/mol
LogP3.92
Rot. Bonds4

About (1R)-6-methoxy-1-(4-nitrophenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

(1R)-6-methoxy-1-(4-nitrophenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 41417961) has the molecular formula C21H13N3O6S and a molecular weight of 435.42 g/mol. Its IUPAC name is (1R)-6-methoxy-1-(4-nitrophenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name(1R)-6-methoxy-1-(4-nitrophenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID41417961
Molecular FormulaC21H13N3O6S
Molecular Weight435.42 g/mol
Exact Mass435.05
IUPAC Name(1R)-6-methoxy-1-(4-nitrophenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCOc1ccc2c(=O)c3c(oc2c1)C(=O)N(c1nccs1)[C@@H]3c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H13N3O6S/c1-29-13-6-7-14-15(10-13)30-19-16(18(14)25)17(11-2-4-12(5-3-11)24(27)28)23(20(19)26)21-22-8-9-31-21/h2-10,17H,1H3/t17-/m1/s1
InChIKeyWWNRIMIUFYBYRY-QGZVFWFLSA-N
XLogP3.92
TPSA115.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.42
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorophenyl)-6-methoxy-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4898102
(1R)-1-(4-chlorophenyl)-6-methoxy-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 41008216
(1S)-6-methoxy-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40817682
2-(5-ethyl-1,3,4-thiadiazol-2-yl)-6-methoxy-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 23472407
(1R)-1-(2,5-dimethoxyphenyl)-6-methoxy-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 41067586
7-chloro-1-(4-methoxyphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4011625
1-(3,4-dichlorophenyl)-6-ethoxy-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 23472657
(1R)-6,7-dimethyl-1-(4-propoxyphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2143873
(1S)-6-methoxy-1-(4-methoxyphenyl)-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 41029567
1-(4-ethoxyphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3710746
(1S)-1-(4-chlorophenyl)-6,7-dimethyl-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 41019852
1-(4-tert-butylphenyl)-6,7-dimethyl-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4707955

Frequently Asked Questions

What is the IUPAC name of (1R)-6-methoxy-1-(4-nitrophenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of (1R)-6-methoxy-1-(4-nitrophenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 41417961) is (1R)-6-methoxy-1-(4-nitrophenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for (1R)-6-methoxy-1-(4-nitrophenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for (1R)-6-methoxy-1-(4-nitrophenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is COc1ccc2c(=O)c3c(oc2c1)C(=O)N(c1nccs1)[C@@H]3c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (1R)-6-methoxy-1-(4-nitrophenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is WWNRIMIUFYBYRY-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H13N3O6S/c1-29-13-6-7-14-15(10-13)30-19-16(18(14)25)17(11-2-4-12(5-3-11)24(27)28)23(20(19)26)21-22-8-9-31-21/h2-10,17H,1H3/t17-/m1/s1.
What are the key properties of (1R)-6-methoxy-1-(4-nitrophenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
(1R)-6-methoxy-1-(4-nitrophenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 435.42 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-6-methoxy-1-(4-nitrophenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 41417961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).