2-[2-(2-methylbutyl)-1,3-thiazol-4-yl]-10H-phenothiazine

C20H20N2S2 — CID 173218656

IUPAC2-[2-(2-methylbutyl)-1,3-thiazol-4-yl]-10H-phenothiazine
SMILESCCC(C)Cc1nc(-c2ccc3c(c2)Nc2ccccc2S3)cs1
InChIInChI=1S/C20H20N2S2/c1-3-13(2)10-20-22-17(12-23-20)14-8-9-19-16(11-14)21-15-6-4-5-7-18(15)24-19/h4-9,11-13,21H,3,10H2,1-2H3
InChIKeyYBDZMIGWSBIHJQ-UHFFFAOYSA-N
MW352.53 g/mol
LogP6.61
Rot. Bonds4

About 2-[2-(2-methylbutyl)-1,3-thiazol-4-yl]-10H-phenothiazine

2-[2-(2-methylbutyl)-1,3-thiazol-4-yl]-10H-phenothiazine (PubChem CID 173218656) has the molecular formula C20H20N2S2 and a molecular weight of 352.53 g/mol. Its IUPAC name is 2-[2-(2-methylbutyl)-1,3-thiazol-4-yl]-10H-phenothiazine.

Molecular Properties

Compound Name2-[2-(2-methylbutyl)-1,3-thiazol-4-yl]-10H-phenothiazine
PubChem CID173218656
Molecular FormulaC20H20N2S2
Molecular Weight352.53 g/mol
Exact Mass352.11
IUPAC Name2-[2-(2-methylbutyl)-1,3-thiazol-4-yl]-10H-phenothiazine
SMILESCCC(C)Cc1nc(-c2ccc3c(c2)Nc2ccccc2S3)cs1
InChIInChI=1S/C20H20N2S2/c1-3-13(2)10-20-22-17(12-23-20)14-8-9-19-16(11-14)21-15-6-4-5-7-18(15)24-19/h4-9,11-13,21H,3,10H2,1-2H3
InChIKeyYBDZMIGWSBIHJQ-UHFFFAOYSA-N
XLogP6.61
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.53
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylbutyl)-1,3-thiazol-4-yl]-10H-phenothiazine?
The IUPAC name of 2-[2-(2-methylbutyl)-1,3-thiazol-4-yl]-10H-phenothiazine (CID 173218656) is 2-[2-(2-methylbutyl)-1,3-thiazol-4-yl]-10H-phenothiazine.
What is the SMILES notation for 2-[2-(2-methylbutyl)-1,3-thiazol-4-yl]-10H-phenothiazine?
The canonical SMILES for 2-[2-(2-methylbutyl)-1,3-thiazol-4-yl]-10H-phenothiazine is CCC(C)Cc1nc(-c2ccc3c(c2)Nc2ccccc2S3)cs1.
What is the InChIKey of 2-[2-(2-methylbutyl)-1,3-thiazol-4-yl]-10H-phenothiazine?
The InChIKey is YBDZMIGWSBIHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2S2/c1-3-13(2)10-20-22-17(12-23-20)14-8-9-19-16(11-14)21-15-6-4-5-7-18(15)24-19/h4-9,11-13,21H,3,10H2,1-2H3.
What are the key properties of 2-[2-(2-methylbutyl)-1,3-thiazol-4-yl]-10H-phenothiazine?
2-[2-(2-methylbutyl)-1,3-thiazol-4-yl]-10H-phenothiazine has a molecular weight of 352.53 g/mol, XLogP of 6.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylbutyl)-1,3-thiazol-4-yl]-10H-phenothiazine is sourced from PubChem (CID 173218656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).