7-chloro-1-(2,3-dimethoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione

C23H23ClN2O5S — CID 78254692

IUPAC7-chloro-1-(2,3-dimethoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCOc1cccc(C2C3=C(OC4CCC(Cl)CC4C3=O)C(=O)N2c2nc(C)cs2)c1OC
InChIInChI=1S/C23H23ClN2O5S/c1-11-10-32-23(25-11)26-18(13-5-4-6-16(29-2)20(13)30-3)17-19(27)14-9-12(24)7-8-15(14)31-21(17)22(26)28/h4-6,10,12,14-15,18H,7-9H2,1-3H3
InChIKeyFMBTUGWTCXAZLQ-UHFFFAOYSA-N
MW474.97 g/mol
LogP4.19
Rot. Bonds4

About 7-chloro-1-(2,3-dimethoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione

7-chloro-1-(2,3-dimethoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 78254692) has the molecular formula C23H23ClN2O5S and a molecular weight of 474.97 g/mol. Its IUPAC name is 7-chloro-1-(2,3-dimethoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name7-chloro-1-(2,3-dimethoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID78254692
Molecular FormulaC23H23ClN2O5S
Molecular Weight474.97 g/mol
Exact Mass474.10
IUPAC Name7-chloro-1-(2,3-dimethoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCOc1cccc(C2C3=C(OC4CCC(Cl)CC4C3=O)C(=O)N2c2nc(C)cs2)c1OC
InChIInChI=1S/C23H23ClN2O5S/c1-11-10-32-23(25-11)26-18(13-5-4-6-16(29-2)20(13)30-3)17-19(27)14-9-12(24)7-8-15(14)31-21(17)22(26)28/h4-6,10,12,14-15,18H,7-9H2,1-3H3
InChIKeyFMBTUGWTCXAZLQ-UHFFFAOYSA-N
XLogP4.19
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.97
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzothiazol-2-yl)-1-(2,3-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 74773892
1-(2,3-dimethoxyphenyl)-6-methoxy-2-(5-methyl-1,3,4-thiadiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 74725187
7-chloro-1-(3,4-dimethoxyphenyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78254542
1-(4-tert-butylphenyl)-7-chloro-2-(6-methyl-2-pyridinyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78335184
7-chloro-2-(6-methoxy-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78252488
7-chloro-1-pyridin-2-yl-2-(1,3-thiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 74724257
7-methyl-2-(4-methyl-1,3-thiazol-2-yl)-1-(4-prop-2-enoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 74720933
7-fluoro-2-(6-methyl-2-pyridinyl)-1-(3,4,5-trimethoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 74721517
(1R)-1-(2,3-dimethoxyphenyl)-7-methyl-2-(4-methyl-1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2017028
7-chloro-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(4-propoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78256176
7-chloro-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(3-fluorophenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78254935
7-fluoro-1-(2-methoxyphenyl)-2-(5-methyl-1,2-oxazol-3-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78370752

Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-(2,3-dimethoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 7-chloro-1-(2,3-dimethoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 78254692) is 7-chloro-1-(2,3-dimethoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 7-chloro-1-(2,3-dimethoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 7-chloro-1-(2,3-dimethoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione is COc1cccc(C2C3=C(OC4CCC(Cl)CC4C3=O)C(=O)N2c2nc(C)cs2)c1OC.
What is the InChIKey of 7-chloro-1-(2,3-dimethoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is FMBTUGWTCXAZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O5S/c1-11-10-32-23(25-11)26-18(13-5-4-6-16(29-2)20(13)30-3)17-19(27)14-9-12(24)7-8-15(14)31-21(17)22(26)28/h4-6,10,12,14-15,18H,7-9H2,1-3H3.
What are the key properties of 7-chloro-1-(2,3-dimethoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
7-chloro-1-(2,3-dimethoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 474.97 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-(2,3-dimethoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 78254692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).