7-chloro-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(4-fluorophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C22H14ClFN2O3S — CID 4551294

IUPAC7-chloro-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(4-fluorophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCc1nc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3C2c2ccc(F)cc2)sc1C
InChIInChI=1S/C22H14ClFN2O3S/c1-10-11(2)30-22(25-10)26-18(12-3-6-14(24)7-4-12)17-19(27)15-9-13(23)5-8-16(15)29-20(17)21(26)28/h3-9,18H,1-2H3
InChIKeyPEMNATBEBHXPAQ-UHFFFAOYSA-N
MW440.88 g/mol
LogP5.41
Rot. Bonds2

About 7-chloro-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(4-fluorophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

7-chloro-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(4-fluorophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 4551294) has the molecular formula C22H14ClFN2O3S and a molecular weight of 440.88 g/mol. Its IUPAC name is 7-chloro-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(4-fluorophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name7-chloro-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(4-fluorophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID4551294
Molecular FormulaC22H14ClFN2O3S
Molecular Weight440.88 g/mol
Exact Mass440.04
IUPAC Name7-chloro-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(4-fluorophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCc1nc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3C2c2ccc(F)cc2)sc1C
InChIInChI=1S/C22H14ClFN2O3S/c1-10-11(2)30-22(25-10)26-18(12-3-6-14(24)7-4-12)17-19(27)15-9-13(23)5-8-16(15)29-20(17)21(26)28/h3-9,18H,1-2H3
InChIKeyPEMNATBEBHXPAQ-UHFFFAOYSA-N
XLogP5.41
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.88
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
(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
(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-chloro-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(4-ethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 5112330
(1R)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(4-ethylphenyl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 41137767
2-(4,5-dimethyl-1,3-thiazol-2-yl)-7-fluoro-1-pyridin-4-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19133985
(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-chloro-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(2-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2044191
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
(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
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
ethyl 2-[1-(4-chlorophenyl)-7-fluoro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4708193

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(4-fluorophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 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) is 7-chloro-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(4-fluorophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 7-chloro-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(4-fluorophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 7-chloro-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(4-fluorophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is Cc1nc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3C2c2ccc(F)cc2)sc1C.
What is the InChIKey of 7-chloro-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(4-fluorophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is PEMNATBEBHXPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClFN2O3S/c1-10-11(2)30-22(25-10)26-18(12-3-6-14(24)7-4-12)17-19(27)15-9-13(23)5-8-16(15)29-20(17)21(26)28/h3-9,18H,1-2H3.
What are the key properties of 7-chloro-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(4-fluorophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
7-chloro-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(4-fluorophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 440.88 g/mol, XLogP of 5.41, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(4-fluorophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 4551294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).