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

C22H15N3O5S — CID 2144435

IUPAC(1S)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCc1nc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2cccc([N+](=O)[O-])c2)sc1C
InChIInChI=1S/C22H15N3O5S/c1-11-12(2)31-22(23-11)24-18(13-6-5-7-14(10-13)25(28)29)17-19(26)15-8-3-4-9-16(15)30-20(17)21(24)27/h3-10,18H,1-2H3/t18-/m0/s1
InChIKeyVAQMWBNHWCFMNG-SFHVURJKSA-N
MW433.45 g/mol
LogP4.52
Rot. Bonds3

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

(1S)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 2144435) has the molecular formula C22H15N3O5S and a molecular weight of 433.45 g/mol. Its IUPAC name is (1S)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name(1S)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID2144435
Molecular FormulaC22H15N3O5S
Molecular Weight433.45 g/mol
Exact Mass433.07
IUPAC Name(1S)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCc1nc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2cccc([N+](=O)[O-])c2)sc1C
InChIInChI=1S/C22H15N3O5S/c1-11-12(2)31-22(23-11)24-18(13-6-5-7-14(10-13)25(28)29)17-19(26)15-8-3-4-9-16(15)30-20(17)21(24)27/h3-10,18H,1-2H3/t18-/m0/s1
InChIKeyVAQMWBNHWCFMNG-SFHVURJKSA-N
XLogP4.52
TPSA106.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.45
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

(1R)-2-(1,3-benzothiazol-2-yl)-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 42065977
(1S)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3-hydroxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2144437
2-(6-methyl-2-pyridinyl)-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3970415
(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-methyl-2-pyridinyl)-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4535068
2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-pyridin-4-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4503127
(1R)-2-(5-methyl-1,2-oxazol-3-yl)-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 7596232
(1R)-1-(3,4-dimethoxyphenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 1236620
1-(3-nitrophenyl)-2-pyridin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4615589
2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-6,7-dimethyl-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4707908
2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-pyridin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19133979
ethyl 2-[6,7-dimethyl-1-(3-nitrophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4707909

Frequently Asked Questions

What is the IUPAC name of (1S)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of (1S)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 2144435) is (1S)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for (1S)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for (1S)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is Cc1nc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2cccc([N+](=O)[O-])c2)sc1C.
What is the InChIKey of (1S)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is VAQMWBNHWCFMNG-SFHVURJKSA-N. The full InChI is InChI=1S/C22H15N3O5S/c1-11-12(2)31-22(23-11)24-18(13-6-5-7-14(10-13)25(28)29)17-19(26)15-8-3-4-9-16(15)30-20(17)21(24)27/h3-10,18H,1-2H3/t18-/m0/s1.
What are the key properties of (1S)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
(1S)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 433.45 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 2144435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).