2-(4-chlorophenyl)-4-(pyrrolo[1,2-a]quinoxalin-4-ylsulfanylmethyl)-1,3-thiazole

C21H14ClN3S2 — CID 2803795

IUPAC2-(4-chlorophenyl)-4-(pyrrolo[1,2-a]quinoxalin-4-ylsulfanylmethyl)-1,3-thiazole
SMILESClc1ccc(-c2nc(CSc3nc4ccccc4n4cccc34)cs2)cc1
InChIInChI=1S/C21H14ClN3S2/c22-15-9-7-14(8-10-15)20-23-16(12-26-20)13-27-21-19-6-3-11-25(19)18-5-2-1-4-17(18)24-21/h1-12H,13H2
InChIKeyZEVJCKSHXUDOHA-UHFFFAOYSA-N
MW407.95 g/mol
LogP6.56
Rot. Bonds4

About 2-(4-chlorophenyl)-4-(pyrrolo[1,2-a]quinoxalin-4-ylsulfanylmethyl)-1,3-thiazole

2-(4-chlorophenyl)-4-(pyrrolo[1,2-a]quinoxalin-4-ylsulfanylmethyl)-1,3-thiazole (PubChem CID 2803795) has the molecular formula C21H14ClN3S2 and a molecular weight of 407.95 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-(pyrrolo[1,2-a]quinoxalin-4-ylsulfanylmethyl)-1,3-thiazole.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-(pyrrolo[1,2-a]quinoxalin-4-ylsulfanylmethyl)-1,3-thiazole
PubChem CID2803795
Molecular FormulaC21H14ClN3S2
Molecular Weight407.95 g/mol
Exact Mass407.03
IUPAC Name2-(4-chlorophenyl)-4-(pyrrolo[1,2-a]quinoxalin-4-ylsulfanylmethyl)-1,3-thiazole
SMILESClc1ccc(-c2nc(CSc3nc4ccccc4n4cccc34)cs2)cc1
InChIInChI=1S/C21H14ClN3S2/c22-15-9-7-14(8-10-15)20-23-16(12-26-20)13-27-21-19-6-3-11-25(19)18-5-2-1-4-17(18)24-21/h1-12H,13H2
InChIKeyZEVJCKSHXUDOHA-UHFFFAOYSA-N
XLogP6.56
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.95
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-(pyrrolo[1,2-a]quinoxalin-4-ylsulfanylmethyl)-1,3-thiazole?
The IUPAC name of 2-(4-chlorophenyl)-4-(pyrrolo[1,2-a]quinoxalin-4-ylsulfanylmethyl)-1,3-thiazole (CID 2803795) is 2-(4-chlorophenyl)-4-(pyrrolo[1,2-a]quinoxalin-4-ylsulfanylmethyl)-1,3-thiazole.
What is the SMILES notation for 2-(4-chlorophenyl)-4-(pyrrolo[1,2-a]quinoxalin-4-ylsulfanylmethyl)-1,3-thiazole?
The canonical SMILES for 2-(4-chlorophenyl)-4-(pyrrolo[1,2-a]quinoxalin-4-ylsulfanylmethyl)-1,3-thiazole is Clc1ccc(-c2nc(CSc3nc4ccccc4n4cccc34)cs2)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-4-(pyrrolo[1,2-a]quinoxalin-4-ylsulfanylmethyl)-1,3-thiazole?
The InChIKey is ZEVJCKSHXUDOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClN3S2/c22-15-9-7-14(8-10-15)20-23-16(12-26-20)13-27-21-19-6-3-11-25(19)18-5-2-1-4-17(18)24-21/h1-12H,13H2.
What are the key properties of 2-(4-chlorophenyl)-4-(pyrrolo[1,2-a]quinoxalin-4-ylsulfanylmethyl)-1,3-thiazole?
2-(4-chlorophenyl)-4-(pyrrolo[1,2-a]quinoxalin-4-ylsulfanylmethyl)-1,3-thiazole has a molecular weight of 407.95 g/mol, XLogP of 6.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-(pyrrolo[1,2-a]quinoxalin-4-ylsulfanylmethyl)-1,3-thiazole is sourced from PubChem (CID 2803795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).