(E)-1-[4-[6-[2-[(Z)-but-1-enyl]-5-methoxy-3-methylphenyl]-5-chloro-7-fluoro-2,1-benzothiazol-3-yl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one

C29H34ClFN4O2S — CID 167076047

IUPAC(E)-1-[4-[6-[2-[(Z)-but-1-enyl]-5-methoxy-3-methylphenyl]-5-chloro-7-fluoro-2,1-benzothiazol-3-yl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one
SMILESCC/C=C\c1c(C)cc(OC)cc1-c1c(Cl)cc2c(N3CCN(C(=O)/C=C/CN(C)C)CC3)snc2c1F
InChIInChI=1S/C29H34ClFN4O2S/c1-6-7-9-21-19(2)16-20(37-5)17-22(21)26-24(30)18-23-28(27(26)31)32-38-29(23)35-14-12-34(13-15-35)25(36)10-8-11-33(3)4/h7-10,16-18H,6,11-15H2,1-5H3/b9-7-,10-8+
InChIKeyBBJFWFQYRGDRDL-FKJILZIQSA-N
MW557.14 g/mol
LogP6.26
Rot. Bonds8

About (E)-1-[4-[6-[2-[(Z)-but-1-enyl]-5-methoxy-3-methylphenyl]-5-chloro-7-fluoro-2,1-benzothiazol-3-yl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one

(E)-1-[4-[6-[2-[(Z)-but-1-enyl]-5-methoxy-3-methylphenyl]-5-chloro-7-fluoro-2,1-benzothiazol-3-yl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one (PubChem CID 167076047) has the molecular formula C29H34ClFN4O2S and a molecular weight of 557.14 g/mol. Its IUPAC name is (E)-1-[4-[6-[2-[(Z)-but-1-enyl]-5-methoxy-3-methylphenyl]-5-chloro-7-fluoro-2,1-benzothiazol-3-yl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[6-[2-[(Z)-but-1-enyl]-5-methoxy-3-methylphenyl]-5-chloro-7-fluoro-2,1-benzothiazol-3-yl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one
PubChem CID167076047
Molecular FormulaC29H34ClFN4O2S
Molecular Weight557.14 g/mol
Exact Mass556.21
IUPAC Name(E)-1-[4-[6-[2-[(Z)-but-1-enyl]-5-methoxy-3-methylphenyl]-5-chloro-7-fluoro-2,1-benzothiazol-3-yl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one
SMILESCC/C=C\c1c(C)cc(OC)cc1-c1c(Cl)cc2c(N3CCN(C(=O)/C=C/CN(C)C)CC3)snc2c1F
InChIInChI=1S/C29H34ClFN4O2S/c1-6-7-9-21-19(2)16-20(37-5)17-22(21)26-24(30)18-23-28(27(26)31)32-38-29(23)35-14-12-34(13-15-35)25(36)10-8-11-33(3)4/h7-10,16-18H,6,11-15H2,1-5H3/b9-7-,10-8+
InChIKeyBBJFWFQYRGDRDL-FKJILZIQSA-N
XLogP6.26
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.14
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-1-[4-[6-[2-[(Z)-but-1-enyl]-5-methoxy-3-methylphenyl]-5-chloro-7-fluoro-2,1-benzothiazol-3-yl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[6-[2-[(Z)-but-1-enyl]-5-methoxy-3-methylphenyl]-5-chloro-7-fluoro-2,1-benzothiazol-3-yl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one?
The IUPAC name of (E)-1-[4-[6-[2-[(Z)-but-1-enyl]-5-methoxy-3-methylphenyl]-5-chloro-7-fluoro-2,1-benzothiazol-3-yl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one (CID 167076047) is (E)-1-[4-[6-[2-[(Z)-but-1-enyl]-5-methoxy-3-methylphenyl]-5-chloro-7-fluoro-2,1-benzothiazol-3-yl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[6-[2-[(Z)-but-1-enyl]-5-methoxy-3-methylphenyl]-5-chloro-7-fluoro-2,1-benzothiazol-3-yl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one?
The canonical SMILES for (E)-1-[4-[6-[2-[(Z)-but-1-enyl]-5-methoxy-3-methylphenyl]-5-chloro-7-fluoro-2,1-benzothiazol-3-yl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one is CC/C=C\c1c(C)cc(OC)cc1-c1c(Cl)cc2c(N3CCN(C(=O)/C=C/CN(C)C)CC3)snc2c1F.
What is the InChIKey of (E)-1-[4-[6-[2-[(Z)-but-1-enyl]-5-methoxy-3-methylphenyl]-5-chloro-7-fluoro-2,1-benzothiazol-3-yl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one?
The InChIKey is BBJFWFQYRGDRDL-FKJILZIQSA-N. The full InChI is InChI=1S/C29H34ClFN4O2S/c1-6-7-9-21-19(2)16-20(37-5)17-22(21)26-24(30)18-23-28(27(26)31)32-38-29(23)35-14-12-34(13-15-35)25(36)10-8-11-33(3)4/h7-10,16-18H,6,11-15H2,1-5H3/b9-7-,10-8+.
What are the key properties of (E)-1-[4-[6-[2-[(Z)-but-1-enyl]-5-methoxy-3-methylphenyl]-5-chloro-7-fluoro-2,1-benzothiazol-3-yl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one?
(E)-1-[4-[6-[2-[(Z)-but-1-enyl]-5-methoxy-3-methylphenyl]-5-chloro-7-fluoro-2,1-benzothiazol-3-yl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one has a molecular weight of 557.14 g/mol, XLogP of 6.26, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[6-[2-[(Z)-but-1-enyl]-5-methoxy-3-methylphenyl]-5-chloro-7-fluoro-2,1-benzothiazol-3-yl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one is sourced from PubChem (CID 167076047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).