3-methyl-2-[(3E)-2-methylpenta-1,3-dien-3-yl]-5,6-dihydro-2H-1,3-benzothiazole

C14H19NS — CID 142319170

IUPAC3-methyl-2-[(3E)-2-methylpenta-1,3-dien-3-yl]-5,6-dihydro-2H-1,3-benzothiazole
SMILESC=C(C)/C(=C\C)C1SC2=CCCC=C2N1C
InChIInChI=1S/C14H19NS/c1-5-11(10(2)3)14-15(4)12-8-6-7-9-13(12)16-14/h5,8-9,14H,2,6-7H2,1,3-4H3/b11-5+
InChIKeyRVRKPPFGEIGDSO-VZUCSPMQSA-N
MW233.38 g/mol
LogP4.08
Rot. Bonds2

About 3-methyl-2-[(3E)-2-methylpenta-1,3-dien-3-yl]-5,6-dihydro-2H-1,3-benzothiazole

3-methyl-2-[(3E)-2-methylpenta-1,3-dien-3-yl]-5,6-dihydro-2H-1,3-benzothiazole (PubChem CID 142319170) has the molecular formula C14H19NS and a molecular weight of 233.38 g/mol. Its IUPAC name is 3-methyl-2-[(3E)-2-methylpenta-1,3-dien-3-yl]-5,6-dihydro-2H-1,3-benzothiazole.

Molecular Properties

Compound Name3-methyl-2-[(3E)-2-methylpenta-1,3-dien-3-yl]-5,6-dihydro-2H-1,3-benzothiazole
PubChem CID142319170
Molecular FormulaC14H19NS
Molecular Weight233.38 g/mol
Exact Mass233.12
IUPAC Name3-methyl-2-[(3E)-2-methylpenta-1,3-dien-3-yl]-5,6-dihydro-2H-1,3-benzothiazole
SMILESC=C(C)/C(=C\C)C1SC2=CCCC=C2N1C
InChIInChI=1S/C14H19NS/c1-5-11(10(2)3)14-15(4)12-8-6-7-9-13(12)16-14/h5,8-9,14H,2,6-7H2,1,3-4H3/b11-5+
InChIKeyRVRKPPFGEIGDSO-VZUCSPMQSA-N
XLogP4.08
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.38
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(3E)-2-methylpenta-1,3-dien-3-yl]-5,6-dihydro-2H-1,3-benzothiazole?
The IUPAC name of 3-methyl-2-[(3E)-2-methylpenta-1,3-dien-3-yl]-5,6-dihydro-2H-1,3-benzothiazole (CID 142319170) is 3-methyl-2-[(3E)-2-methylpenta-1,3-dien-3-yl]-5,6-dihydro-2H-1,3-benzothiazole.
What is the SMILES notation for 3-methyl-2-[(3E)-2-methylpenta-1,3-dien-3-yl]-5,6-dihydro-2H-1,3-benzothiazole?
The canonical SMILES for 3-methyl-2-[(3E)-2-methylpenta-1,3-dien-3-yl]-5,6-dihydro-2H-1,3-benzothiazole is C=C(C)/C(=C\C)C1SC2=CCCC=C2N1C.
What is the InChIKey of 3-methyl-2-[(3E)-2-methylpenta-1,3-dien-3-yl]-5,6-dihydro-2H-1,3-benzothiazole?
The InChIKey is RVRKPPFGEIGDSO-VZUCSPMQSA-N. The full InChI is InChI=1S/C14H19NS/c1-5-11(10(2)3)14-15(4)12-8-6-7-9-13(12)16-14/h5,8-9,14H,2,6-7H2,1,3-4H3/b11-5+.
What are the key properties of 3-methyl-2-[(3E)-2-methylpenta-1,3-dien-3-yl]-5,6-dihydro-2H-1,3-benzothiazole?
3-methyl-2-[(3E)-2-methylpenta-1,3-dien-3-yl]-5,6-dihydro-2H-1,3-benzothiazole has a molecular weight of 233.38 g/mol, XLogP of 4.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(3E)-2-methylpenta-1,3-dien-3-yl]-5,6-dihydro-2H-1,3-benzothiazole is sourced from PubChem (CID 142319170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).