3-(2-chlorophenyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)prop-2-enamide

C16H9ClF2N2OS — CID 7193228

IUPAC3-(2-chlorophenyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)prop-2-enamide
SMILESO=C(C=Cc1ccccc1Cl)Nc1nc2c(F)cc(F)cc2s1
InChIInChI=1S/C16H9ClF2N2OS/c17-11-4-2-1-3-9(11)5-6-14(22)20-16-21-15-12(19)7-10(18)8-13(15)23-16/h1-8H,(H,20,21,22)
InChIKeyQGLMNBLQHPIZQD-UHFFFAOYSA-N
MW350.78 g/mol
LogP4.88
Rot. Bonds3

About 3-(2-chlorophenyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)prop-2-enamide

3-(2-chlorophenyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)prop-2-enamide (PubChem CID 7193228) has the molecular formula C16H9ClF2N2OS and a molecular weight of 350.78 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)prop-2-enamide
PubChem CID7193228
Molecular FormulaC16H9ClF2N2OS
Molecular Weight350.78 g/mol
Exact Mass350.01
IUPAC Name3-(2-chlorophenyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)prop-2-enamide
SMILESO=C(C=Cc1ccccc1Cl)Nc1nc2c(F)cc(F)cc2s1
InChIInChI=1S/C16H9ClF2N2OS/c17-11-4-2-1-3-9(11)5-6-14(22)20-16-21-15-12(19)7-10(18)8-13(15)23-16/h1-8H,(H,20,21,22)
InChIKeyQGLMNBLQHPIZQD-UHFFFAOYSA-N
XLogP4.88
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.78
LogP ≤ 54.88
H-Bond Donors ≤ 51
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-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(2,5-dimethoxyphenyl)prop-2-enamide
CID 8749816
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 3974588
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-(3-methoxyphenyl)prop-2-enamide
CID 3560638
(E)-N-(1,3-benzothiazol-2-yl)-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enamide
CID 18863115
(E)-3-(2-chlorophenyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]prop-2-enamide
CID 41348722
(E)-3-(2-chlorophenyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 41056156
3-(2-chlorophenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 897168
(E)-3-(2-chlorophenyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)prop-2-enamide
CID 30708714
3-(2-chlorophenyl)-N-(2-fluorophenyl)prop-2-enamide
CID 966058
N-(4,6-difluoro-1,3-benzothiazol-2-yl)naphthalene-2-carboxamide
CID 2150798
(E)-3-(2-chlorophenyl)-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 2679319
(E)-3-(2-chlorophenyl)-N-[6-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-2-pyridinyl]prop-2-enamide
CID 6025623

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)prop-2-enamide?
The IUPAC name of 3-(2-chlorophenyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)prop-2-enamide (CID 7193228) is 3-(2-chlorophenyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)prop-2-enamide.
What is the SMILES notation for 3-(2-chlorophenyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)prop-2-enamide?
The canonical SMILES for 3-(2-chlorophenyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)prop-2-enamide is O=C(C=Cc1ccccc1Cl)Nc1nc2c(F)cc(F)cc2s1.
What is the InChIKey of 3-(2-chlorophenyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)prop-2-enamide?
The InChIKey is QGLMNBLQHPIZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClF2N2OS/c17-11-4-2-1-3-9(11)5-6-14(22)20-16-21-15-12(19)7-10(18)8-13(15)23-16/h1-8H,(H,20,21,22).
What are the key properties of 3-(2-chlorophenyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)prop-2-enamide?
3-(2-chlorophenyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)prop-2-enamide has a molecular weight of 350.78 g/mol, XLogP of 4.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 7193228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).