(E)-N-(6-chloro-1,3-benzothiazol-2-yl)-4-(3,4-difluorophenyl)-4-oxobut-2-enamide

C17H9ClF2N2O2S — CID 9046610

IUPAC(E)-N-(6-chloro-1,3-benzothiazol-2-yl)-4-(3,4-difluorophenyl)-4-oxobut-2-enamide
SMILESO=C(/C=C/C(=O)c1ccc(F)c(F)c1)Nc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C17H9ClF2N2O2S/c18-10-2-4-13-15(8-10)25-17(21-13)22-16(24)6-5-14(23)9-1-3-11(19)12(20)7-9/h1-8H,(H,21,22,24)/b6-5+
InChIKeySYNDYSCZKOGMPP-AATRIKPKSA-N
MW378.79 g/mol
LogP4.61
Rot. Bonds4

About (E)-N-(6-chloro-1,3-benzothiazol-2-yl)-4-(3,4-difluorophenyl)-4-oxobut-2-enamide

(E)-N-(6-chloro-1,3-benzothiazol-2-yl)-4-(3,4-difluorophenyl)-4-oxobut-2-enamide (PubChem CID 9046610) has the molecular formula C17H9ClF2N2O2S and a molecular weight of 378.79 g/mol. Its IUPAC name is (E)-N-(6-chloro-1,3-benzothiazol-2-yl)-4-(3,4-difluorophenyl)-4-oxobut-2-enamide.

Molecular Properties

Compound Name(E)-N-(6-chloro-1,3-benzothiazol-2-yl)-4-(3,4-difluorophenyl)-4-oxobut-2-enamide
PubChem CID9046610
Molecular FormulaC17H9ClF2N2O2S
Molecular Weight378.79 g/mol
Exact Mass378.00
IUPAC Name(E)-N-(6-chloro-1,3-benzothiazol-2-yl)-4-(3,4-difluorophenyl)-4-oxobut-2-enamide
SMILESO=C(/C=C/C(=O)c1ccc(F)c(F)c1)Nc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C17H9ClF2N2O2S/c18-10-2-4-13-15(8-10)25-17(21-13)22-16(24)6-5-14(23)9-1-3-11(19)12(20)7-9/h1-8H,(H,21,22,24)/b6-5+
InChIKeySYNDYSCZKOGMPP-AATRIKPKSA-N
XLogP4.61
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.79
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)benzamide
CID 739315
ethyl (E)-4-[(6-chloro-1,3-benzothiazol-2-yl)amino]-4-oxobut-2-enoate
CID 54783242
3-(4-bromophenyl)-N-(6-chloro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 4598308
3-amino-N-(6-chloro-1,3-benzothiazol-2-yl)-4-fluorobenzamide
CID 43436936
N-(6-chloro-1,3-benzothiazol-2-yl)-4-fluoro-3-sulfanylbenzamide
CID 107020053
(E)-4-[(5-chloro-1,3-benzothiazol-2-yl)amino]-4-oxobut-2-enoic acid
CID 1389052
N-(6-chloro-1,3-benzothiazol-2-yl)-2,3,4,5,6-pentafluorobenzamide
CID 5136272
N-(6-chloro-1,3-benzothiazol-2-yl)-3-(furan-2-yl)prop-2-enamide
CID 896951
N-(6-chloro-1,3-benzothiazol-2-yl)-2,2,2-trifluoroacetamide
CID 4099366
(E)-N-(6-fluoro-1,3-benzothiazol-2-yl)but-2-enamide
CID 108761712
N-(6-chloro-1,3-benzothiazol-2-yl)cyclobutanecarboxamide
CID 836745
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)acetamide
CID 2109067

Frequently Asked Questions

What is the IUPAC name of (E)-N-(6-chloro-1,3-benzothiazol-2-yl)-4-(3,4-difluorophenyl)-4-oxobut-2-enamide?
The IUPAC name of (E)-N-(6-chloro-1,3-benzothiazol-2-yl)-4-(3,4-difluorophenyl)-4-oxobut-2-enamide (CID 9046610) is (E)-N-(6-chloro-1,3-benzothiazol-2-yl)-4-(3,4-difluorophenyl)-4-oxobut-2-enamide.
What is the SMILES notation for (E)-N-(6-chloro-1,3-benzothiazol-2-yl)-4-(3,4-difluorophenyl)-4-oxobut-2-enamide?
The canonical SMILES for (E)-N-(6-chloro-1,3-benzothiazol-2-yl)-4-(3,4-difluorophenyl)-4-oxobut-2-enamide is O=C(/C=C/C(=O)c1ccc(F)c(F)c1)Nc1nc2ccc(Cl)cc2s1.
What is the InChIKey of (E)-N-(6-chloro-1,3-benzothiazol-2-yl)-4-(3,4-difluorophenyl)-4-oxobut-2-enamide?
The InChIKey is SYNDYSCZKOGMPP-AATRIKPKSA-N. The full InChI is InChI=1S/C17H9ClF2N2O2S/c18-10-2-4-13-15(8-10)25-17(21-13)22-16(24)6-5-14(23)9-1-3-11(19)12(20)7-9/h1-8H,(H,21,22,24)/b6-5+.
What are the key properties of (E)-N-(6-chloro-1,3-benzothiazol-2-yl)-4-(3,4-difluorophenyl)-4-oxobut-2-enamide?
(E)-N-(6-chloro-1,3-benzothiazol-2-yl)-4-(3,4-difluorophenyl)-4-oxobut-2-enamide has a molecular weight of 378.79 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(6-chloro-1,3-benzothiazol-2-yl)-4-(3,4-difluorophenyl)-4-oxobut-2-enamide is sourced from PubChem (CID 9046610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).