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

C22H15ClN2O5S — CID 2011618

IUPAC(1S)-7-chloro-1-(3,4-dimethoxyphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCOc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nccs2)cc1OC
InChIInChI=1S/C22H15ClN2O5S/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
InChIKeyFVKVPLSBWZFSRA-SFHVURJKSA-N
MW454.89 g/mol
LogP4.67
Rot. Bonds4

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

(1S)-7-chloro-1-(3,4-dimethoxyphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 2011618) has the molecular formula C22H15ClN2O5S and a molecular weight of 454.89 g/mol. Its IUPAC name is (1S)-7-chloro-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-chloro-1-(3,4-dimethoxyphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID2011618
Molecular FormulaC22H15ClN2O5S
Molecular Weight454.89 g/mol
Exact Mass454.04
IUPAC Name(1S)-7-chloro-1-(3,4-dimethoxyphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCOc1ccc([C@H]2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2c2nccs2)cc1OC
InChIInChI=1S/C22H15ClN2O5S/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
InChIKeyFVKVPLSBWZFSRA-SFHVURJKSA-N
XLogP4.67
TPSA81.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.89
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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-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
7-chloro-1-(4-methoxyphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4011625
(1S)-7-bromo-1-(3,4-dimethoxyphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40835653
1-(4-tert-butylphenyl)-7-chloro-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 5014741
(1S)-7-chloro-1-(4-propoxyphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2025418
7-chloro-1-(3-methoxy-4-propoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3314962
(1S)-1-(4-chlorophenyl)-7-methyl-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2004024
1-(4-butoxy-3-methoxyphenyl)-7-chloro-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4706910
(1S)-7-chloro-1-(3-methoxy-4-propoxyphenyl)-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2015929
(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-chlorophenyl)-6-methoxy-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4898102

Frequently Asked Questions

What is the IUPAC name of (1S)-7-chloro-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-chloro-1-(3,4-dimethoxyphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 2011618) is (1S)-7-chloro-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-chloro-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-chloro-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(Cl)cc4c3=O)C(=O)N2c2nccs2)cc1OC.
What is the InChIKey of (1S)-7-chloro-1-(3,4-dimethoxyphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is FVKVPLSBWZFSRA-SFHVURJKSA-N. The full InChI is InChI=1S/C22H15ClN2O5S/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-chloro-1-(3,4-dimethoxyphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
(1S)-7-chloro-1-(3,4-dimethoxyphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 454.89 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-7-chloro-1-(3,4-dimethoxyphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 2011618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).