4-[(1Z)-buta-1,3-dienyl]-5-ethenyl-2-propan-2-yl-2,3-dihydro-1,3-thiazole

C12H17NS — CID 137458078

IUPAC4-[(1Z)-buta-1,3-dienyl]-5-ethenyl-2-propan-2-yl-2,3-dihydro-1,3-thiazole
SMILESC=C/C=C\C1=C(C=C)SC(C(C)C)N1
InChIInChI=1S/C12H17NS/c1-5-7-8-10-11(6-2)14-12(13-10)9(3)4/h5-9,12-13H,1-2H2,3-4H3/b8-7-
InChIKeyMNVRCPPRSMTPRH-FPLPWBNLSA-N
MW207.34 g/mol
LogP3.44
Rot. Bonds4

About 4-[(1Z)-buta-1,3-dienyl]-5-ethenyl-2-propan-2-yl-2,3-dihydro-1,3-thiazole

4-[(1Z)-buta-1,3-dienyl]-5-ethenyl-2-propan-2-yl-2,3-dihydro-1,3-thiazole (PubChem CID 137458078) has the molecular formula C12H17NS and a molecular weight of 207.34 g/mol. Its IUPAC name is 4-[(1Z)-buta-1,3-dienyl]-5-ethenyl-2-propan-2-yl-2,3-dihydro-1,3-thiazole.

Molecular Properties

Compound Name4-[(1Z)-buta-1,3-dienyl]-5-ethenyl-2-propan-2-yl-2,3-dihydro-1,3-thiazole
PubChem CID137458078
Molecular FormulaC12H17NS
Molecular Weight207.34 g/mol
Exact Mass207.11
IUPAC Name4-[(1Z)-buta-1,3-dienyl]-5-ethenyl-2-propan-2-yl-2,3-dihydro-1,3-thiazole
SMILESC=C/C=C\C1=C(C=C)SC(C(C)C)N1
InChIInChI=1S/C12H17NS/c1-5-7-8-10-11(6-2)14-12(13-10)9(3)4/h5-9,12-13H,1-2H2,3-4H3/b8-7-
InChIKeyMNVRCPPRSMTPRH-FPLPWBNLSA-N
XLogP3.44
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.34
LogP ≤ 53.44
H-Bond Donors ≤ 51
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 4-[(1Z)-buta-1,3-dienyl]-5-ethenyl-2-propan-2-yl-2,3-dihydro-1,3-thiazole?
The IUPAC name of 4-[(1Z)-buta-1,3-dienyl]-5-ethenyl-2-propan-2-yl-2,3-dihydro-1,3-thiazole (CID 137458078) is 4-[(1Z)-buta-1,3-dienyl]-5-ethenyl-2-propan-2-yl-2,3-dihydro-1,3-thiazole.
What is the SMILES notation for 4-[(1Z)-buta-1,3-dienyl]-5-ethenyl-2-propan-2-yl-2,3-dihydro-1,3-thiazole?
The canonical SMILES for 4-[(1Z)-buta-1,3-dienyl]-5-ethenyl-2-propan-2-yl-2,3-dihydro-1,3-thiazole is C=C/C=C\C1=C(C=C)SC(C(C)C)N1.
What is the InChIKey of 4-[(1Z)-buta-1,3-dienyl]-5-ethenyl-2-propan-2-yl-2,3-dihydro-1,3-thiazole?
The InChIKey is MNVRCPPRSMTPRH-FPLPWBNLSA-N. The full InChI is InChI=1S/C12H17NS/c1-5-7-8-10-11(6-2)14-12(13-10)9(3)4/h5-9,12-13H,1-2H2,3-4H3/b8-7-.
What are the key properties of 4-[(1Z)-buta-1,3-dienyl]-5-ethenyl-2-propan-2-yl-2,3-dihydro-1,3-thiazole?
4-[(1Z)-buta-1,3-dienyl]-5-ethenyl-2-propan-2-yl-2,3-dihydro-1,3-thiazole has a molecular weight of 207.34 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1Z)-buta-1,3-dienyl]-5-ethenyl-2-propan-2-yl-2,3-dihydro-1,3-thiazole is sourced from PubChem (CID 137458078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).