tert-butyl (6S)-6-[5-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]-2-methylideneheptanoate

C19H29NO4S — CID 89377471

IUPACtert-butyl (6S)-6-[5-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]-2-methylideneheptanoate
SMILESC=C(CCC[C@H](C)c1ncc(CCC(=O)OC)s1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H29NO4S/c1-13(8-7-9-14(2)18(22)24-19(3,4)5)17-20-12-15(25-17)10-11-16(21)23-6/h12-13H,2,7-11H2,1,3-6H3/t13-/m0/s1
InChIKeyZGPHGCVUVSHVBI-ZDUSSCGKSA-N
MW367.51 g/mol
LogP4.42
Rot. Bonds9

About tert-butyl (6S)-6-[5-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]-2-methylideneheptanoate

tert-butyl (6S)-6-[5-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]-2-methylideneheptanoate (PubChem CID 89377471) has the molecular formula C19H29NO4S and a molecular weight of 367.51 g/mol. Its IUPAC name is tert-butyl (6S)-6-[5-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]-2-methylideneheptanoate.

Molecular Properties

Compound Nametert-butyl (6S)-6-[5-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]-2-methylideneheptanoate
PubChem CID89377471
Molecular FormulaC19H29NO4S
Molecular Weight367.51 g/mol
Exact Mass367.18
IUPAC Nametert-butyl (6S)-6-[5-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]-2-methylideneheptanoate
SMILESC=C(CCC[C@H](C)c1ncc(CCC(=O)OC)s1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H29NO4S/c1-13(8-7-9-14(2)18(22)24-19(3,4)5)17-20-12-15(25-17)10-11-16(21)23-6/h12-13H,2,7-11H2,1,3-6H3/t13-/m0/s1
InChIKeyZGPHGCVUVSHVBI-ZDUSSCGKSA-N
XLogP4.42
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.51
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S)-6-[5-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]-2-methylideneheptanoate?
The IUPAC name of tert-butyl (6S)-6-[5-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]-2-methylideneheptanoate (CID 89377471) is tert-butyl (6S)-6-[5-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]-2-methylideneheptanoate.
What is the SMILES notation for tert-butyl (6S)-6-[5-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]-2-methylideneheptanoate?
The canonical SMILES for tert-butyl (6S)-6-[5-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]-2-methylideneheptanoate is C=C(CCC[C@H](C)c1ncc(CCC(=O)OC)s1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (6S)-6-[5-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]-2-methylideneheptanoate?
The InChIKey is ZGPHGCVUVSHVBI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H29NO4S/c1-13(8-7-9-14(2)18(22)24-19(3,4)5)17-20-12-15(25-17)10-11-16(21)23-6/h12-13H,2,7-11H2,1,3-6H3/t13-/m0/s1.
What are the key properties of tert-butyl (6S)-6-[5-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]-2-methylideneheptanoate?
tert-butyl (6S)-6-[5-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]-2-methylideneheptanoate has a molecular weight of 367.51 g/mol, XLogP of 4.42, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6S)-6-[5-(3-methoxy-3-oxopropyl)-1,3-thiazol-2-yl]-2-methylideneheptanoate is sourced from PubChem (CID 89377471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).