2-[(4-pyrrol-1-ylphenyl)methyl]-3H-1,2-benzothiazole

C18H16N2S — CID 129019370

IUPAC2-[(4-pyrrol-1-ylphenyl)methyl]-3H-1,2-benzothiazole
SMILESc1ccc2c(c1)CN(Cc1ccc(-n3cccc3)cc1)S2
InChIInChI=1S/C18H16N2S/c1-2-6-18-16(5-1)14-20(21-18)13-15-7-9-17(10-8-15)19-11-3-4-12-19/h1-12H,13-14H2
InChIKeyQHBFYARRSFRQPZ-UHFFFAOYSA-N
MW292.41 g/mol
LogP4.50
Rot. Bonds3

About 2-[(4-pyrrol-1-ylphenyl)methyl]-3H-1,2-benzothiazole

2-[(4-pyrrol-1-ylphenyl)methyl]-3H-1,2-benzothiazole (PubChem CID 129019370) has the molecular formula C18H16N2S and a molecular weight of 292.41 g/mol. Its IUPAC name is 2-[(4-pyrrol-1-ylphenyl)methyl]-3H-1,2-benzothiazole.

Molecular Properties

Compound Name2-[(4-pyrrol-1-ylphenyl)methyl]-3H-1,2-benzothiazole
PubChem CID129019370
Molecular FormulaC18H16N2S
Molecular Weight292.41 g/mol
Exact Mass292.10
IUPAC Name2-[(4-pyrrol-1-ylphenyl)methyl]-3H-1,2-benzothiazole
SMILESc1ccc2c(c1)CN(Cc1ccc(-n3cccc3)cc1)S2
InChIInChI=1S/C18H16N2S/c1-2-6-18-16(5-1)14-20(21-18)13-15-7-9-17(10-8-15)19-11-3-4-12-19/h1-12H,13-14H2
InChIKeyQHBFYARRSFRQPZ-UHFFFAOYSA-N
XLogP4.50
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.41
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-pyrrol-1-ylphenyl)methyl]-3H-1,2-benzothiazole?
The IUPAC name of 2-[(4-pyrrol-1-ylphenyl)methyl]-3H-1,2-benzothiazole (CID 129019370) is 2-[(4-pyrrol-1-ylphenyl)methyl]-3H-1,2-benzothiazole.
What is the SMILES notation for 2-[(4-pyrrol-1-ylphenyl)methyl]-3H-1,2-benzothiazole?
The canonical SMILES for 2-[(4-pyrrol-1-ylphenyl)methyl]-3H-1,2-benzothiazole is c1ccc2c(c1)CN(Cc1ccc(-n3cccc3)cc1)S2.
What is the InChIKey of 2-[(4-pyrrol-1-ylphenyl)methyl]-3H-1,2-benzothiazole?
The InChIKey is QHBFYARRSFRQPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2S/c1-2-6-18-16(5-1)14-20(21-18)13-15-7-9-17(10-8-15)19-11-3-4-12-19/h1-12H,13-14H2.
What are the key properties of 2-[(4-pyrrol-1-ylphenyl)methyl]-3H-1,2-benzothiazole?
2-[(4-pyrrol-1-ylphenyl)methyl]-3H-1,2-benzothiazole has a molecular weight of 292.41 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-pyrrol-1-ylphenyl)methyl]-3H-1,2-benzothiazole is sourced from PubChem (CID 129019370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).