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

C16H25NS — CID 142319169

IUPACethane;3-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.CC
InChIInChI=1S/C14H19NS.C2H6/c1-5-11(10(2)3)14-15(4)12-8-6-7-9-13(12)16-14;1-2/h5,8-9,14H,2,6-7H2,1,3-4H3;1-2H3/b11-5+;
InChIKeySBYYWFWAVAZYIQ-HMXKFKBXSA-N
MW263.45 g/mol
LogP5.10
Rot. Bonds2

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

ethane;3-methyl-2-[(3E)-2-methylpenta-1,3-dien-3-yl]-5,6-dihydro-2H-1,3-benzothiazole (PubChem CID 142319169) has the molecular formula C16H25NS and a molecular weight of 263.45 g/mol. Its IUPAC name is ethane;3-methyl-2-[(3E)-2-methylpenta-1,3-dien-3-yl]-5,6-dihydro-2H-1,3-benzothiazole.

Molecular Properties

Compound Nameethane;3-methyl-2-[(3E)-2-methylpenta-1,3-dien-3-yl]-5,6-dihydro-2H-1,3-benzothiazole
PubChem CID142319169
Molecular FormulaC16H25NS
Molecular Weight263.45 g/mol
Exact Mass263.17
IUPAC Nameethane;3-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.CC
InChIInChI=1S/C14H19NS.C2H6/c1-5-11(10(2)3)14-15(4)12-8-6-7-9-13(12)16-14;1-2/h5,8-9,14H,2,6-7H2,1,3-4H3;1-2H3/b11-5+;
InChIKeySBYYWFWAVAZYIQ-HMXKFKBXSA-N
XLogP5.10
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500263.45
LogP ≤ 55.10
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 ethane;3-methyl-2-[(3E)-2-methylpenta-1,3-dien-3-yl]-5,6-dihydro-2H-1,3-benzothiazole?
The IUPAC name of ethane;3-methyl-2-[(3E)-2-methylpenta-1,3-dien-3-yl]-5,6-dihydro-2H-1,3-benzothiazole (CID 142319169) is ethane;3-methyl-2-[(3E)-2-methylpenta-1,3-dien-3-yl]-5,6-dihydro-2H-1,3-benzothiazole.
What is the SMILES notation for ethane;3-methyl-2-[(3E)-2-methylpenta-1,3-dien-3-yl]-5,6-dihydro-2H-1,3-benzothiazole?
The canonical SMILES for ethane;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.CC.
What is the InChIKey of ethane;3-methyl-2-[(3E)-2-methylpenta-1,3-dien-3-yl]-5,6-dihydro-2H-1,3-benzothiazole?
The InChIKey is SBYYWFWAVAZYIQ-HMXKFKBXSA-N. The full InChI is InChI=1S/C14H19NS.C2H6/c1-5-11(10(2)3)14-15(4)12-8-6-7-9-13(12)16-14;1-2/h5,8-9,14H,2,6-7H2,1,3-4H3;1-2H3/b11-5+;.
What are the key properties of ethane;3-methyl-2-[(3E)-2-methylpenta-1,3-dien-3-yl]-5,6-dihydro-2H-1,3-benzothiazole?
ethane;3-methyl-2-[(3E)-2-methylpenta-1,3-dien-3-yl]-5,6-dihydro-2H-1,3-benzothiazole has a molecular weight of 263.45 g/mol, XLogP of 5.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methyl-2-[(3E)-2-methylpenta-1,3-dien-3-yl]-5,6-dihydro-2H-1,3-benzothiazole is sourced from PubChem (CID 142319169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).