1,3-benzothiazol-2-amine;(Z)-but-2-ene;(2R)-2-butyl-7-oxoundecanal;ethane;trans-(1S,2S)-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid

C39H66N2O4S — CID 143897713

IUPAC1,3-benzothiazol-2-amine;(Z)-but-2-ene;(2R)-2-butyl-7-oxoundecanal;ethane;trans-(1S,2S)-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid
SMILESC/C=C\C.CC.CCCCC(=O)CCCC[C@H](C=O)CCCC.CCCCC/C=C\[C@@H]1C[C@@H]1C(=O)O.Nc1nc2ccccc2s1
InChIInChI=1S/C15H28O2.C11H18O2.C7H6N2S.C4H8.C2H6/c1-3-5-9-14(13-16)10-7-8-12-15(17)11-6-4-2;1-2-3-4-5-6-7-9-8-10(9)11(12)13;8-7-9-5-3-1-2-4-6(5)10-7;1-3-4-2;1-2/h13-14H,3-12H2,1-2H3;6-7,9-10H,2-5,8H2,1H3,(H,12,13);1-4H,(H2,8,9);3-4H,1-2H3;1-2H3/b;7-6-;;4-3-;/t14-;9-,10+;;;/m11.../s1
InChIKeyMOOVMMUPMRKORR-LZFKKFGMSA-N
MW659.03 g/mol
LogP11.64
Rot. Bonds18

About 1,3-benzothiazol-2-amine;(Z)-but-2-ene;(2R)-2-butyl-7-oxoundecanal;ethane;trans-(1S,2S)-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid

1,3-benzothiazol-2-amine;(Z)-but-2-ene;(2R)-2-butyl-7-oxoundecanal;ethane;trans-(1S,2S)-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid (PubChem CID 143897713) has the molecular formula C39H66N2O4S and a molecular weight of 659.03 g/mol. Its IUPAC name is 1,3-benzothiazol-2-amine;(Z)-but-2-ene;(2R)-2-butyl-7-oxoundecanal;ethane;trans-(1S,2S)-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1,3-benzothiazol-2-amine;(Z)-but-2-ene;(2R)-2-butyl-7-oxoundecanal;ethane;trans-(1S,2S)-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid
PubChem CID143897713
Molecular FormulaC39H66N2O4S
Molecular Weight659.03 g/mol
Exact Mass658.47
IUPAC Name1,3-benzothiazol-2-amine;(Z)-but-2-ene;(2R)-2-butyl-7-oxoundecanal;ethane;trans-(1S,2S)-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid
SMILESC/C=C\C.CC.CCCCC(=O)CCCC[C@H](C=O)CCCC.CCCCC/C=C\[C@@H]1C[C@@H]1C(=O)O.Nc1nc2ccccc2s1
InChIInChI=1S/C15H28O2.C11H18O2.C7H6N2S.C4H8.C2H6/c1-3-5-9-14(13-16)10-7-8-12-15(17)11-6-4-2;1-2-3-4-5-6-7-9-8-10(9)11(12)13;8-7-9-5-3-1-2-4-6(5)10-7;1-3-4-2;1-2/h13-14H,3-12H2,1-2H3;6-7,9-10H,2-5,8H2,1H3,(H,12,13);1-4H,(H2,8,9);3-4H,1-2H3;1-2H3/b;7-6-;;4-3-;/t14-;9-,10+;;;/m11.../s1
InChIKeyMOOVMMUPMRKORR-LZFKKFGMSA-N
XLogP11.64
TPSA110.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.03
LogP ≤ 511.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

Analyze 1,3-benzothiazol-2-amine;(Z)-but-2-ene;(2R)-2-butyl-7-oxoundecanal;ethane;trans-(1S,2S)-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid with MolForge

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Related Compounds

(4R)-1-(2-anilinoacetyl)-4-(1,3-benzothiazol-2-yloxy)pyrrolidine-2-carboxamide;2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid
CID 143897366
2-non-1-enylcyclopropane-1-carboxylic acid
CID 57032997
acetic acid;1,3-benzothiazol-2-amine
CID 172786962
(2S)-2-aminopentanedioic acid;1,3-benzothiazol-2-amine
CID 86760076
2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole;octadecanoic acid
CID 174976194
2-(1,3-benzothiazol-2-ylsulfanyl)octanoic acid
CID 18416965
1-(1,3-benzothiazol-2-yl)heptan-1-one
CID 166523778
[(E,3S)-3-formyl-13-oxoicos-5-enyl] acetate
CID 144573475
1-(1,3-benzothiazol-2-yl)-3-ethylheptan-2-one
CID 43125597
bis(1,3-benzothiazol-2-amine);phosphoric acid
CID 175581696
(7R,9Z,26Z,29R)-7,29-dihydroxypentatriaconta-9,26-dien-18-one
CID 166138272
N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]cyclohexanecarboxamide
CID 121262727

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-amine;(Z)-but-2-ene;(2R)-2-butyl-7-oxoundecanal;ethane;trans-(1S,2S)-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1,3-benzothiazol-2-amine;(Z)-but-2-ene;(2R)-2-butyl-7-oxoundecanal;ethane;trans-(1S,2S)-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid (CID 143897713) is 1,3-benzothiazol-2-amine;(Z)-but-2-ene;(2R)-2-butyl-7-oxoundecanal;ethane;trans-(1S,2S)-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1,3-benzothiazol-2-amine;(Z)-but-2-ene;(2R)-2-butyl-7-oxoundecanal;ethane;trans-(1S,2S)-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1,3-benzothiazol-2-amine;(Z)-but-2-ene;(2R)-2-butyl-7-oxoundecanal;ethane;trans-(1S,2S)-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid is C/C=C\C.CC.CCCCC(=O)CCCC[C@H](C=O)CCCC.CCCCC/C=C\[C@@H]1C[C@@H]1C(=O)O.Nc1nc2ccccc2s1.
What is the InChIKey of 1,3-benzothiazol-2-amine;(Z)-but-2-ene;(2R)-2-butyl-7-oxoundecanal;ethane;trans-(1S,2S)-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid?
The InChIKey is MOOVMMUPMRKORR-LZFKKFGMSA-N. The full InChI is InChI=1S/C15H28O2.C11H18O2.C7H6N2S.C4H8.C2H6/c1-3-5-9-14(13-16)10-7-8-12-15(17)11-6-4-2;1-2-3-4-5-6-7-9-8-10(9)11(12)13;8-7-9-5-3-1-2-4-6(5)10-7;1-3-4-2;1-2/h13-14H,3-12H2,1-2H3;6-7,9-10H,2-5,8H2,1H3,(H,12,13);1-4H,(H2,8,9);3-4H,1-2H3;1-2H3/b;7-6-;;4-3-;/t14-;9-,10+;;;/m11.../s1.
What are the key properties of 1,3-benzothiazol-2-amine;(Z)-but-2-ene;(2R)-2-butyl-7-oxoundecanal;ethane;trans-(1S,2S)-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid?
1,3-benzothiazol-2-amine;(Z)-but-2-ene;(2R)-2-butyl-7-oxoundecanal;ethane;trans-(1S,2S)-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid has a molecular weight of 659.03 g/mol, XLogP of 11.64, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-amine;(Z)-but-2-ene;(2R)-2-butyl-7-oxoundecanal;ethane;trans-(1S,2S)-2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 143897713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).