methyl 5-butyl-2-[C-methyl-N-[(Z)-prop-1-enyl]carbonimidoyl]-1,3-thiazole-4-carboxylate

C14H20N2O2S — CID 89038660

IUPACmethyl 5-butyl-2-[C-methyl-N-[(Z)-prop-1-enyl]carbonimidoyl]-1,3-thiazole-4-carboxylate
SMILESC/C=C\N=C(/C)c1nc(C(=O)OC)c(CCCC)s1
InChIInChI=1S/C14H20N2O2S/c1-5-7-8-11-12(14(17)18-4)16-13(19-11)10(3)15-9-6-2/h6,9H,5,7-8H2,1-4H3/b9-6-,15-10+
InChIKeyONVWIKXPDUVKRN-SYFSHSHVSA-N
MW280.39 g/mol
LogP3.61
Rot. Bonds6

About methyl 5-butyl-2-[C-methyl-N-[(Z)-prop-1-enyl]carbonimidoyl]-1,3-thiazole-4-carboxylate

methyl 5-butyl-2-[C-methyl-N-[(Z)-prop-1-enyl]carbonimidoyl]-1,3-thiazole-4-carboxylate (PubChem CID 89038660) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is methyl 5-butyl-2-[C-methyl-N-[(Z)-prop-1-enyl]carbonimidoyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-butyl-2-[C-methyl-N-[(Z)-prop-1-enyl]carbonimidoyl]-1,3-thiazole-4-carboxylate
PubChem CID89038660
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Namemethyl 5-butyl-2-[C-methyl-N-[(Z)-prop-1-enyl]carbonimidoyl]-1,3-thiazole-4-carboxylate
SMILESC/C=C\N=C(/C)c1nc(C(=O)OC)c(CCCC)s1
InChIInChI=1S/C14H20N2O2S/c1-5-7-8-11-12(14(17)18-4)16-13(19-11)10(3)15-9-6-2/h6,9H,5,7-8H2,1-4H3/b9-6-,15-10+
InChIKeyONVWIKXPDUVKRN-SYFSHSHVSA-N
XLogP3.61
TPSA51.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-butyl-2-[C-methyl-N-[(Z)-prop-1-enyl]carbonimidoyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 5-butyl-2-[C-methyl-N-[(Z)-prop-1-enyl]carbonimidoyl]-1,3-thiazole-4-carboxylate (CID 89038660) is methyl 5-butyl-2-[C-methyl-N-[(Z)-prop-1-enyl]carbonimidoyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 5-butyl-2-[C-methyl-N-[(Z)-prop-1-enyl]carbonimidoyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 5-butyl-2-[C-methyl-N-[(Z)-prop-1-enyl]carbonimidoyl]-1,3-thiazole-4-carboxylate is C/C=C\N=C(/C)c1nc(C(=O)OC)c(CCCC)s1.
What is the InChIKey of methyl 5-butyl-2-[C-methyl-N-[(Z)-prop-1-enyl]carbonimidoyl]-1,3-thiazole-4-carboxylate?
The InChIKey is ONVWIKXPDUVKRN-SYFSHSHVSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-5-7-8-11-12(14(17)18-4)16-13(19-11)10(3)15-9-6-2/h6,9H,5,7-8H2,1-4H3/b9-6-,15-10+.
What are the key properties of methyl 5-butyl-2-[C-methyl-N-[(Z)-prop-1-enyl]carbonimidoyl]-1,3-thiazole-4-carboxylate?
methyl 5-butyl-2-[C-methyl-N-[(Z)-prop-1-enyl]carbonimidoyl]-1,3-thiazole-4-carboxylate has a molecular weight of 280.39 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-butyl-2-[C-methyl-N-[(Z)-prop-1-enyl]carbonimidoyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 89038660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).