5-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4,6-dioxo-1-(2,3,5-trichlorophenyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid

C19H16Cl3N3O4S — CID 3735003

IUPAC5-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4,6-dioxo-1-(2,3,5-trichlorophenyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCc1ncsc1CCN1C(=O)C2C(C(=O)O)NC(c3cc(Cl)cc(Cl)c3Cl)C2C1=O
InChIInChI=1S/C19H16Cl3N3O4S/c1-7-11(30-6-23-7)2-3-25-17(26)12-13(18(25)27)16(19(28)29)24-15(12)9-4-8(20)5-10(21)14(9)22/h4-6,12-13,15-16,24H,2-3H2,1H3,(H,28,29)
InChIKeyITRGXLWCSJDXKH-UHFFFAOYSA-N
MW488.78 g/mol
LogP3.35
Rot. Bonds5

About 5-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4,6-dioxo-1-(2,3,5-trichlorophenyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid

5-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4,6-dioxo-1-(2,3,5-trichlorophenyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3735003) has the molecular formula C19H16Cl3N3O4S and a molecular weight of 488.78 g/mol. Its IUPAC name is 5-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4,6-dioxo-1-(2,3,5-trichlorophenyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4,6-dioxo-1-(2,3,5-trichlorophenyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID3735003
Molecular FormulaC19H16Cl3N3O4S
Molecular Weight488.78 g/mol
Exact Mass486.99
IUPAC Name5-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4,6-dioxo-1-(2,3,5-trichlorophenyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCc1ncsc1CCN1C(=O)C2C(C(=O)O)NC(c3cc(Cl)cc(Cl)c3Cl)C2C1=O
InChIInChI=1S/C19H16Cl3N3O4S/c1-7-11(30-6-23-7)2-3-25-17(26)12-13(18(25)27)16(19(28)29)24-15(12)9-4-8(20)5-10(21)14(9)22/h4-6,12-13,15-16,24H,2-3H2,1H3,(H,28,29)
InChIKeyITRGXLWCSJDXKH-UHFFFAOYSA-N
XLogP3.35
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.78
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4,6-dioxo-1-(2,3,5-trichlorophenyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 5-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4,6-dioxo-1-(2,3,5-trichlorophenyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3735003) is 5-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4,6-dioxo-1-(2,3,5-trichlorophenyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4,6-dioxo-1-(2,3,5-trichlorophenyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 5-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4,6-dioxo-1-(2,3,5-trichlorophenyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid is Cc1ncsc1CCN1C(=O)C2C(C(=O)O)NC(c3cc(Cl)cc(Cl)c3Cl)C2C1=O.
What is the InChIKey of 5-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4,6-dioxo-1-(2,3,5-trichlorophenyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is ITRGXLWCSJDXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl3N3O4S/c1-7-11(30-6-23-7)2-3-25-17(26)12-13(18(25)27)16(19(28)29)24-15(12)9-4-8(20)5-10(21)14(9)22/h4-6,12-13,15-16,24H,2-3H2,1H3,(H,28,29).
What are the key properties of 5-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4,6-dioxo-1-(2,3,5-trichlorophenyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid?
5-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4,6-dioxo-1-(2,3,5-trichlorophenyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 488.78 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4,6-dioxo-1-(2,3,5-trichlorophenyl)-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3735003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).