(Z)-but-2-ene;N-butylformamide;7-methylnonan-4-ol;2-methyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline;trifluoromethylcyclopropane

C34H58F3N3O2S — CID 155725977

IUPAC(Z)-but-2-ene;N-butylformamide;7-methylnonan-4-ol;2-methyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline;trifluoromethylcyclopropane
SMILESC/C=C\C.CCCC(O)CCC(C)CC.CCCCNC=O.Cc1nc2cc3c(nc2s1)CCCC3.FC(F)(F)C1CC1
InChIInChI=1S/C11H12N2S.C10H22O.C5H11NO.C4H5F3.C4H8/c1-7-12-10-6-8-4-2-3-5-9(8)13-11(10)14-7;1-4-6-10(11)8-7-9(3)5-2;1-2-3-4-6-5-7;5-4(6,7)3-1-2-3;1-3-4-2/h6H,2-5H2,1H3;9-11H,4-8H2,1-3H3;5H,2-4H2,1H3,(H,6,7);3H,1-2H2;3-4H,1-2H3/b;;;;4-3-
InChIKeyXIDMSKNABLCQME-VDVVRTPRSA-N
MW629.92 g/mol
LogP9.93
Rot. Bonds10

About (Z)-but-2-ene;N-butylformamide;7-methylnonan-4-ol;2-methyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline;trifluoromethylcyclopropane

(Z)-but-2-ene;N-butylformamide;7-methylnonan-4-ol;2-methyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline;trifluoromethylcyclopropane (PubChem CID 155725977) has the molecular formula C34H58F3N3O2S and a molecular weight of 629.92 g/mol. Its IUPAC name is (Z)-but-2-ene;N-butylformamide;7-methylnonan-4-ol;2-methyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline;trifluoromethylcyclopropane.

Molecular Properties

Compound Name(Z)-but-2-ene;N-butylformamide;7-methylnonan-4-ol;2-methyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline;trifluoromethylcyclopropane
PubChem CID155725977
Molecular FormulaC34H58F3N3O2S
Molecular Weight629.92 g/mol
Exact Mass629.42
IUPAC Name(Z)-but-2-ene;N-butylformamide;7-methylnonan-4-ol;2-methyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline;trifluoromethylcyclopropane
SMILESC/C=C\C.CCCC(O)CCC(C)CC.CCCCNC=O.Cc1nc2cc3c(nc2s1)CCCC3.FC(F)(F)C1CC1
InChIInChI=1S/C11H12N2S.C10H22O.C5H11NO.C4H5F3.C4H8/c1-7-12-10-6-8-4-2-3-5-9(8)13-11(10)14-7;1-4-6-10(11)8-7-9(3)5-2;1-2-3-4-6-5-7;5-4(6,7)3-1-2-3;1-3-4-2/h6H,2-5H2,1H3;9-11H,4-8H2,1-3H3;5H,2-4H2,1H3,(H,6,7);3H,1-2H2;3-4H,1-2H3/b;;;;4-3-
InChIKeyXIDMSKNABLCQME-VDVVRTPRSA-N
XLogP9.93
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.92
LogP ≤ 59.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-ene;N-butylformamide;7-methylnonan-4-ol;2-methyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline;trifluoromethylcyclopropane?
The IUPAC name of (Z)-but-2-ene;N-butylformamide;7-methylnonan-4-ol;2-methyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline;trifluoromethylcyclopropane (CID 155725977) is (Z)-but-2-ene;N-butylformamide;7-methylnonan-4-ol;2-methyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline;trifluoromethylcyclopropane.
What is the SMILES notation for (Z)-but-2-ene;N-butylformamide;7-methylnonan-4-ol;2-methyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline;trifluoromethylcyclopropane?
The canonical SMILES for (Z)-but-2-ene;N-butylformamide;7-methylnonan-4-ol;2-methyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline;trifluoromethylcyclopropane is C/C=C\C.CCCC(O)CCC(C)CC.CCCCNC=O.Cc1nc2cc3c(nc2s1)CCCC3.FC(F)(F)C1CC1.
What is the InChIKey of (Z)-but-2-ene;N-butylformamide;7-methylnonan-4-ol;2-methyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline;trifluoromethylcyclopropane?
The InChIKey is XIDMSKNABLCQME-VDVVRTPRSA-N. The full InChI is InChI=1S/C11H12N2S.C10H22O.C5H11NO.C4H5F3.C4H8/c1-7-12-10-6-8-4-2-3-5-9(8)13-11(10)14-7;1-4-6-10(11)8-7-9(3)5-2;1-2-3-4-6-5-7;5-4(6,7)3-1-2-3;1-3-4-2/h6H,2-5H2,1H3;9-11H,4-8H2,1-3H3;5H,2-4H2,1H3,(H,6,7);3H,1-2H2;3-4H,1-2H3/b;;;;4-3-.
What are the key properties of (Z)-but-2-ene;N-butylformamide;7-methylnonan-4-ol;2-methyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline;trifluoromethylcyclopropane?
(Z)-but-2-ene;N-butylformamide;7-methylnonan-4-ol;2-methyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline;trifluoromethylcyclopropane has a molecular weight of 629.92 g/mol, XLogP of 9.93, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-ene;N-butylformamide;7-methylnonan-4-ol;2-methyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline;trifluoromethylcyclopropane is sourced from PubChem (CID 155725977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).