(E)-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(2-chloro-6-fluorophenyl)-N-methylprop-2-enamide

C19H16ClFN2OS — CID 9469368

IUPAC(E)-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(2-chloro-6-fluorophenyl)-N-methylprop-2-enamide
SMILESC[C@@H](c1nc2ccccc2s1)N(C)C(=O)/C=C/c1c(F)cccc1Cl
InChIInChI=1S/C19H16ClFN2OS/c1-12(19-22-16-8-3-4-9-17(16)25-19)23(2)18(24)11-10-13-14(20)6-5-7-15(13)21/h3-12H,1-2H3/b11-10+/t12-/m0/s1
InChIKeyJCBVUWVLNQJZSG-IIANPFDCSA-N
MW374.87 g/mol
LogP5.32
Rot. Bonds4

About (E)-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(2-chloro-6-fluorophenyl)-N-methylprop-2-enamide

(E)-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(2-chloro-6-fluorophenyl)-N-methylprop-2-enamide (PubChem CID 9469368) has the molecular formula C19H16ClFN2OS and a molecular weight of 374.87 g/mol. Its IUPAC name is (E)-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(2-chloro-6-fluorophenyl)-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(2-chloro-6-fluorophenyl)-N-methylprop-2-enamide
PubChem CID9469368
Molecular FormulaC19H16ClFN2OS
Molecular Weight374.87 g/mol
Exact Mass374.07
IUPAC Name(E)-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(2-chloro-6-fluorophenyl)-N-methylprop-2-enamide
SMILESC[C@@H](c1nc2ccccc2s1)N(C)C(=O)/C=C/c1c(F)cccc1Cl
InChIInChI=1S/C19H16ClFN2OS/c1-12(19-22-16-8-3-4-9-17(16)25-19)23(2)18(24)11-10-13-14(20)6-5-7-15(13)21/h3-12H,1-2H3/b11-10+/t12-/m0/s1
InChIKeyJCBVUWVLNQJZSG-IIANPFDCSA-N
XLogP5.32
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.87
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(4-fluorophenyl)-N-methylprop-2-enamide
CID 8820349
(E)-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(3-chlorophenyl)-N-methylprop-2-enamide
CID 8820333
(Z)-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-quinoxalin-2-ylprop-2-enamide
CID 98662400
(E)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(2,4-dimethoxyphenyl)-N-methylprop-2-enamide
CID 9406199
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-2,6-dichloro-N-methylbenzenesulfonamide
CID 8802123
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3,4-dichloro-N-methylbenzamide
CID 8820373
(2S)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(4-chlorophenyl)-N,3-dimethylbutanamide
CID 9406493
(2R)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(4-chlorophenyl)-N,3-dimethylbutanamide
CID 9406494
1-[1-(1,3-benzothiazol-2-yl)ethyl]-3-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methylurea
CID 71900521
1-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-[(4S)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-1-methylurea
CID 97021619
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3,5-dichloro-4-methoxy-N-methylbenzamide
CID 9469563
(E)-N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-[4-(furan-2-ylmethylsulfamoyl)phenyl]-N-methylprop-2-enamide
CID 40844535

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(2-chloro-6-fluorophenyl)-N-methylprop-2-enamide?
The IUPAC name of (E)-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(2-chloro-6-fluorophenyl)-N-methylprop-2-enamide (CID 9469368) is (E)-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(2-chloro-6-fluorophenyl)-N-methylprop-2-enamide.
What is the SMILES notation for (E)-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(2-chloro-6-fluorophenyl)-N-methylprop-2-enamide?
The canonical SMILES for (E)-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(2-chloro-6-fluorophenyl)-N-methylprop-2-enamide is C[C@@H](c1nc2ccccc2s1)N(C)C(=O)/C=C/c1c(F)cccc1Cl.
What is the InChIKey of (E)-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(2-chloro-6-fluorophenyl)-N-methylprop-2-enamide?
The InChIKey is JCBVUWVLNQJZSG-IIANPFDCSA-N. The full InChI is InChI=1S/C19H16ClFN2OS/c1-12(19-22-16-8-3-4-9-17(16)25-19)23(2)18(24)11-10-13-14(20)6-5-7-15(13)21/h3-12H,1-2H3/b11-10+/t12-/m0/s1.
What are the key properties of (E)-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(2-chloro-6-fluorophenyl)-N-methylprop-2-enamide?
(E)-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(2-chloro-6-fluorophenyl)-N-methylprop-2-enamide has a molecular weight of 374.87 g/mol, XLogP of 5.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(2-chloro-6-fluorophenyl)-N-methylprop-2-enamide is sourced from PubChem (CID 9469368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).