(Z,6E,8S)-3-hydroxy-4,4,8,12-tetramethyl-15-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-6-prop-2-enylidenepentadec-12-enoic acid

C30H41NO4S — CID 145484617

IUPAC(Z,6E,8S)-3-hydroxy-4,4,8,12-tetramethyl-15-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-6-prop-2-enylidenepentadec-12-enoic acid
SMILESC=C/C=C(\C[C@@H](C)CCC/C(C)=C\CCc1ccc2sc(C)nc2c1)C(=O)C(C)(C)C(O)CC(=O)O
InChIInChI=1S/C30H41NO4S/c1-7-10-24(29(35)30(5,6)27(32)19-28(33)34)17-21(3)13-8-11-20(2)12-9-14-23-15-16-26-25(18-23)31-22(4)36-26/h7,10,12,15-16,18,21,27,32H,1,8-9,11,13-14,17,19H2,2-6H3,(H,33,34)/b20-12-,24-10+/t21-,27?/m0/s1
InChIKeyOUFWGOAYADHIDM-VLPASRRVSA-N
MW511.73 g/mol
LogP7.22
Rot. Bonds15

About (Z,6E,8S)-3-hydroxy-4,4,8,12-tetramethyl-15-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-6-prop-2-enylidenepentadec-12-enoic acid

(Z,6E,8S)-3-hydroxy-4,4,8,12-tetramethyl-15-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-6-prop-2-enylidenepentadec-12-enoic acid (PubChem CID 145484617) has the molecular formula C30H41NO4S and a molecular weight of 511.73 g/mol. Its IUPAC name is (Z,6E,8S)-3-hydroxy-4,4,8,12-tetramethyl-15-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-6-prop-2-enylidenepentadec-12-enoic acid.

Molecular Properties

Compound Name(Z,6E,8S)-3-hydroxy-4,4,8,12-tetramethyl-15-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-6-prop-2-enylidenepentadec-12-enoic acid
PubChem CID145484617
Molecular FormulaC30H41NO4S
Molecular Weight511.73 g/mol
Exact Mass511.28
IUPAC Name(Z,6E,8S)-3-hydroxy-4,4,8,12-tetramethyl-15-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-6-prop-2-enylidenepentadec-12-enoic acid
SMILESC=C/C=C(\C[C@@H](C)CCC/C(C)=C\CCc1ccc2sc(C)nc2c1)C(=O)C(C)(C)C(O)CC(=O)O
InChIInChI=1S/C30H41NO4S/c1-7-10-24(29(35)30(5,6)27(32)19-28(33)34)17-21(3)13-8-11-20(2)12-9-14-23-15-16-26-25(18-23)31-22(4)36-26/h7,10,12,15-16,18,21,27,32H,1,8-9,11,13-14,17,19H2,2-6H3,(H,33,34)/b20-12-,24-10+/t21-,27?/m0/s1
InChIKeyOUFWGOAYADHIDM-VLPASRRVSA-N
XLogP7.22
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.73
LogP ≤ 57.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (Z,6E,8S)-3-hydroxy-4,4,8,12-tetramethyl-15-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-6-prop-2-enylidenepentadec-12-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z,6E,8S)-3-hydroxy-4,4,8,12-tetramethyl-15-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-6-prop-2-enylidenepentadec-12-enoic acid?
The IUPAC name of (Z,6E,8S)-3-hydroxy-4,4,8,12-tetramethyl-15-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-6-prop-2-enylidenepentadec-12-enoic acid (CID 145484617) is (Z,6E,8S)-3-hydroxy-4,4,8,12-tetramethyl-15-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-6-prop-2-enylidenepentadec-12-enoic acid.
What is the SMILES notation for (Z,6E,8S)-3-hydroxy-4,4,8,12-tetramethyl-15-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-6-prop-2-enylidenepentadec-12-enoic acid?
The canonical SMILES for (Z,6E,8S)-3-hydroxy-4,4,8,12-tetramethyl-15-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-6-prop-2-enylidenepentadec-12-enoic acid is C=C/C=C(\C[C@@H](C)CCC/C(C)=C\CCc1ccc2sc(C)nc2c1)C(=O)C(C)(C)C(O)CC(=O)O.
What is the InChIKey of (Z,6E,8S)-3-hydroxy-4,4,8,12-tetramethyl-15-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-6-prop-2-enylidenepentadec-12-enoic acid?
The InChIKey is OUFWGOAYADHIDM-VLPASRRVSA-N. The full InChI is InChI=1S/C30H41NO4S/c1-7-10-24(29(35)30(5,6)27(32)19-28(33)34)17-21(3)13-8-11-20(2)12-9-14-23-15-16-26-25(18-23)31-22(4)36-26/h7,10,12,15-16,18,21,27,32H,1,8-9,11,13-14,17,19H2,2-6H3,(H,33,34)/b20-12-,24-10+/t21-,27?/m0/s1.
What are the key properties of (Z,6E,8S)-3-hydroxy-4,4,8,12-tetramethyl-15-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-6-prop-2-enylidenepentadec-12-enoic acid?
(Z,6E,8S)-3-hydroxy-4,4,8,12-tetramethyl-15-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-6-prop-2-enylidenepentadec-12-enoic acid has a molecular weight of 511.73 g/mol, XLogP of 7.22, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,6E,8S)-3-hydroxy-4,4,8,12-tetramethyl-15-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-6-prop-2-enylidenepentadec-12-enoic acid is sourced from PubChem (CID 145484617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).