4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-2-(2-phenyl-1H-imidazol-5-yl)-1,3-thiazole

C21H18N4S — CID 156716797

IUPAC4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-2-(2-phenyl-1H-imidazol-5-yl)-1,3-thiazole
SMILESC=C/C=C\c1c(-c2csc(-c3cnc(-c4ccccc4)[nH]3)n2)c[nH]c1C
InChIInChI=1S/C21H18N4S/c1-3-4-10-16-14(2)22-11-17(16)19-13-26-21(25-19)18-12-23-20(24-18)15-8-6-5-7-9-15/h3-13,22H,1H2,2H3,(H,23,24)/b10-4-
InChIKeyCQAWLARYTBJISB-WMZJFQQLSA-N
MW358.47 g/mol
LogP5.70
Rot. Bonds5

About 4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-2-(2-phenyl-1H-imidazol-5-yl)-1,3-thiazole

4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-2-(2-phenyl-1H-imidazol-5-yl)-1,3-thiazole (PubChem CID 156716797) has the molecular formula C21H18N4S and a molecular weight of 358.47 g/mol. Its IUPAC name is 4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-2-(2-phenyl-1H-imidazol-5-yl)-1,3-thiazole.

Molecular Properties

Compound Name4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-2-(2-phenyl-1H-imidazol-5-yl)-1,3-thiazole
PubChem CID156716797
Molecular FormulaC21H18N4S
Molecular Weight358.47 g/mol
Exact Mass358.13
IUPAC Name4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-2-(2-phenyl-1H-imidazol-5-yl)-1,3-thiazole
SMILESC=C/C=C\c1c(-c2csc(-c3cnc(-c4ccccc4)[nH]3)n2)c[nH]c1C
InChIInChI=1S/C21H18N4S/c1-3-4-10-16-14(2)22-11-17(16)19-13-26-21(25-19)18-12-23-20(24-18)15-8-6-5-7-9-15/h3-13,22H,1H2,2H3,(H,23,24)/b10-4-
InChIKeyCQAWLARYTBJISB-WMZJFQQLSA-N
XLogP5.70
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.47
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-2-(2-phenyl-1H-imidazol-5-yl)-1,3-thiazole?
The IUPAC name of 4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-2-(2-phenyl-1H-imidazol-5-yl)-1,3-thiazole (CID 156716797) is 4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-2-(2-phenyl-1H-imidazol-5-yl)-1,3-thiazole.
What is the SMILES notation for 4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-2-(2-phenyl-1H-imidazol-5-yl)-1,3-thiazole?
The canonical SMILES for 4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-2-(2-phenyl-1H-imidazol-5-yl)-1,3-thiazole is C=C/C=C\c1c(-c2csc(-c3cnc(-c4ccccc4)[nH]3)n2)c[nH]c1C.
What is the InChIKey of 4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-2-(2-phenyl-1H-imidazol-5-yl)-1,3-thiazole?
The InChIKey is CQAWLARYTBJISB-WMZJFQQLSA-N. The full InChI is InChI=1S/C21H18N4S/c1-3-4-10-16-14(2)22-11-17(16)19-13-26-21(25-19)18-12-23-20(24-18)15-8-6-5-7-9-15/h3-13,22H,1H2,2H3,(H,23,24)/b10-4-.
What are the key properties of 4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-2-(2-phenyl-1H-imidazol-5-yl)-1,3-thiazole?
4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-2-(2-phenyl-1H-imidazol-5-yl)-1,3-thiazole has a molecular weight of 358.47 g/mol, XLogP of 5.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]-2-(2-phenyl-1H-imidazol-5-yl)-1,3-thiazole is sourced from PubChem (CID 156716797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).