(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(E,2R)-8-(dimethylamino)-5-oxo-1-phenyloct-6-en-2-yl]-4-oxohexanamide

C30H36ClN3O3S — CID 147637893

IUPAC(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(E,2R)-8-(dimethylamino)-5-oxo-1-phenyloct-6-en-2-yl]-4-oxohexanamide
SMILESCCC(=O)C[C@@H](Cc1nc2ccc(Cl)cc2s1)C(=O)N[C@H](CCC(=O)/C=C/CN(C)C)Cc1ccccc1
InChIInChI=1S/C30H36ClN3O3S/c1-4-25(35)18-22(19-29-33-27-15-12-23(31)20-28(27)38-29)30(37)32-24(17-21-9-6-5-7-10-21)13-14-26(36)11-8-16-34(2)3/h5-12,15,20,22,24H,4,13-14,16-19H2,1-3H3,(H,32,37)/b11-8+/t22-,24+/m0/s1
InChIKeyGHAGARLVHYMOAZ-KUJVOSRNSA-N
MW554.16 g/mol
LogP5.67
Rot. Bonds15

About (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(E,2R)-8-(dimethylamino)-5-oxo-1-phenyloct-6-en-2-yl]-4-oxohexanamide

(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(E,2R)-8-(dimethylamino)-5-oxo-1-phenyloct-6-en-2-yl]-4-oxohexanamide (PubChem CID 147637893) has the molecular formula C30H36ClN3O3S and a molecular weight of 554.16 g/mol. Its IUPAC name is (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(E,2R)-8-(dimethylamino)-5-oxo-1-phenyloct-6-en-2-yl]-4-oxohexanamide.

Molecular Properties

Compound Name(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(E,2R)-8-(dimethylamino)-5-oxo-1-phenyloct-6-en-2-yl]-4-oxohexanamide
PubChem CID147637893
Molecular FormulaC30H36ClN3O3S
Molecular Weight554.16 g/mol
Exact Mass553.22
IUPAC Name(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(E,2R)-8-(dimethylamino)-5-oxo-1-phenyloct-6-en-2-yl]-4-oxohexanamide
SMILESCCC(=O)C[C@@H](Cc1nc2ccc(Cl)cc2s1)C(=O)N[C@H](CCC(=O)/C=C/CN(C)C)Cc1ccccc1
InChIInChI=1S/C30H36ClN3O3S/c1-4-25(35)18-22(19-29-33-27-15-12-23(31)20-28(27)38-29)30(37)32-24(17-21-9-6-5-7-10-21)13-14-26(36)11-8-16-34(2)3/h5-12,15,20,22,24H,4,13-14,16-19H2,1-3H3,(H,32,37)/b11-8+/t22-,24+/m0/s1
InChIKeyGHAGARLVHYMOAZ-KUJVOSRNSA-N
XLogP5.67
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.16
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(E,2R)-8-(dimethylamino)-5-oxo-1-phenyloct-6-en-2-yl]-4-oxohexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(E,2R)-8-(dimethylamino)-5-oxo-1-phenyloct-6-en-2-yl]-4-oxohexanamide?
The IUPAC name of (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(E,2R)-8-(dimethylamino)-5-oxo-1-phenyloct-6-en-2-yl]-4-oxohexanamide (CID 147637893) is (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(E,2R)-8-(dimethylamino)-5-oxo-1-phenyloct-6-en-2-yl]-4-oxohexanamide.
What is the SMILES notation for (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(E,2R)-8-(dimethylamino)-5-oxo-1-phenyloct-6-en-2-yl]-4-oxohexanamide?
The canonical SMILES for (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(E,2R)-8-(dimethylamino)-5-oxo-1-phenyloct-6-en-2-yl]-4-oxohexanamide is CCC(=O)C[C@@H](Cc1nc2ccc(Cl)cc2s1)C(=O)N[C@H](CCC(=O)/C=C/CN(C)C)Cc1ccccc1.
What is the InChIKey of (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(E,2R)-8-(dimethylamino)-5-oxo-1-phenyloct-6-en-2-yl]-4-oxohexanamide?
The InChIKey is GHAGARLVHYMOAZ-KUJVOSRNSA-N. The full InChI is InChI=1S/C30H36ClN3O3S/c1-4-25(35)18-22(19-29-33-27-15-12-23(31)20-28(27)38-29)30(37)32-24(17-21-9-6-5-7-10-21)13-14-26(36)11-8-16-34(2)3/h5-12,15,20,22,24H,4,13-14,16-19H2,1-3H3,(H,32,37)/b11-8+/t22-,24+/m0/s1.
What are the key properties of (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(E,2R)-8-(dimethylamino)-5-oxo-1-phenyloct-6-en-2-yl]-4-oxohexanamide?
(2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(E,2R)-8-(dimethylamino)-5-oxo-1-phenyloct-6-en-2-yl]-4-oxohexanamide has a molecular weight of 554.16 g/mol, XLogP of 5.67, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-N-[(E,2R)-8-(dimethylamino)-5-oxo-1-phenyloct-6-en-2-yl]-4-oxohexanamide is sourced from PubChem (CID 147637893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).