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

C27H26N2O3S — CID 3333231

IUPAC1-(4-tert-butylphenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCc1ccc2oc3c(c(=O)c2c1)C(c1ccc(C(C)(C)C)cc1)N(c1nc(C)c(C)s1)C3=O
InChIInChI=1S/C27H26N2O3S/c1-14-7-12-20-19(13-14)23(30)21-22(17-8-10-18(11-9-17)27(4,5)6)29(25(31)24(21)32-20)26-28-15(2)16(3)33-26/h7-13,22H,1-6H3
InChIKeyWPRDMWJTTQOROD-UHFFFAOYSA-N
MW458.58 g/mol
LogP6.22
Rot. Bonds2

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

1-(4-tert-butylphenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 3333231) has the molecular formula C27H26N2O3S and a molecular weight of 458.58 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID3333231
Molecular FormulaC27H26N2O3S
Molecular Weight458.58 g/mol
Exact Mass458.17
IUPAC Name1-(4-tert-butylphenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCc1ccc2oc3c(c(=O)c2c1)C(c1ccc(C(C)(C)C)cc1)N(c1nc(C)c(C)s1)C3=O
InChIInChI=1S/C27H26N2O3S/c1-14-7-12-20-19(13-14)23(30)21-22(17-8-10-18(11-9-17)27(4,5)6)29(25(31)24(21)32-20)26-28-15(2)16(3)33-26/h7-13,22H,1-6H3
InChIKeyWPRDMWJTTQOROD-UHFFFAOYSA-N
XLogP6.22
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.58
LogP ≤ 56.22
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)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-7-methyl-1-(4-propan-2-yloxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2036737
(1R)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 1303350
2-[4-[2-(4,5-dimethyl-1,3-thiazol-2-yl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]phenoxy]acetamide
CID 2954498
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
(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
(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
1-(4-bromophenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4707931
2-(4,5-dimethyl-1,3-thiazol-2-yl)-7-methyl-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4242620
1-(4-butoxy-3-methoxyphenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4707470
2-(4,5-dimethyl-1,3-thiazol-2-yl)-7-ethyl-1-(4-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 23473134

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 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) is 1-(4-tert-butylphenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 1-(4-tert-butylphenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 1-(4-tert-butylphenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is Cc1ccc2oc3c(c(=O)c2c1)C(c1ccc(C(C)(C)C)cc1)N(c1nc(C)c(C)s1)C3=O.
What is the InChIKey of 1-(4-tert-butylphenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is WPRDMWJTTQOROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O3S/c1-14-7-12-20-19(13-14)23(30)21-22(17-8-10-18(11-9-17)27(4,5)6)29(25(31)24(21)32-20)26-28-15(2)16(3)33-26/h7-13,22H,1-6H3.
What are the key properties of 1-(4-tert-butylphenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
1-(4-tert-butylphenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 458.58 g/mol, XLogP of 6.22, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 3333231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).