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

C21H13ClF2N2O2S — CID 30708714

IUPAC(E)-3-(2-chlorophenyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/c1ccccc1Cl)N(Cc1ccco1)c1nc2c(F)cc(F)cc2s1
InChIInChI=1S/C21H13ClF2N2O2S/c22-16-6-2-1-4-13(16)7-8-19(27)26(12-15-5-3-9-28-15)21-25-20-17(24)10-14(23)11-18(20)29-21/h1-11H,12H2/b8-7+
InChIKeyYHHQQJFXCNSEAN-BQYQJAHWSA-N
MW430.86 g/mol
LogP6.07
Rot. Bonds5

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

(E)-3-(2-chlorophenyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)prop-2-enamide (PubChem CID 30708714) has the molecular formula C21H13ClF2N2O2S and a molecular weight of 430.86 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)prop-2-enamide
PubChem CID30708714
Molecular FormulaC21H13ClF2N2O2S
Molecular Weight430.86 g/mol
Exact Mass430.04
IUPAC Name(E)-3-(2-chlorophenyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/c1ccccc1Cl)N(Cc1ccco1)c1nc2c(F)cc(F)cc2s1
InChIInChI=1S/C21H13ClF2N2O2S/c22-16-6-2-1-4-13(16)7-8-19(27)26(12-15-5-3-9-28-15)21-25-20-17(24)10-14(23)11-18(20)29-21/h1-11H,12H2/b8-7+
InChIKeyYHHQQJFXCNSEAN-BQYQJAHWSA-N
XLogP6.07
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.86
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-N-(furan-2-ylmethyl)-3-thiophen-2-ylprop-2-enamide
CID 30708695
(E)-3-(2-chlorophenyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 41056156
(E)-3-(2-chlorophenyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]prop-2-enamide
CID 41348722
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)cyclohexanecarboxamide
CID 30708667
(E)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-(furan-2-ylmethyl)prop-2-enamide
CID 30712768
(E)-3-(2-chlorophenyl)-N-(furan-2-ylmethyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)prop-2-enamide
CID 30711127
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3,4-dimethylbenzamide
CID 30708678
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-(2,4-dimethylphenyl)-N-(furan-2-ylmethyl)acetamide
CID 30708932
(E)-3-(2-chlorophenyl)-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 40983508
(E)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 40699752
3-(2-chlorophenyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 7193228
(Z)-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-(4-nitrophenyl)prop-2-enamide
CID 30713817

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-3-(2-chlorophenyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)prop-2-enamide (CID 30708714) is (E)-3-(2-chlorophenyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(2-chlorophenyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)prop-2-enamide is O=C(/C=C/c1ccccc1Cl)N(Cc1ccco1)c1nc2c(F)cc(F)cc2s1.
What is the InChIKey of (E)-3-(2-chlorophenyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)prop-2-enamide?
The InChIKey is YHHQQJFXCNSEAN-BQYQJAHWSA-N. The full InChI is InChI=1S/C21H13ClF2N2O2S/c22-16-6-2-1-4-13(16)7-8-19(27)26(12-15-5-3-9-28-15)21-25-20-17(24)10-14(23)11-18(20)29-21/h1-11H,12H2/b8-7+.
What are the key properties of (E)-3-(2-chlorophenyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)prop-2-enamide?
(E)-3-(2-chlorophenyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)prop-2-enamide has a molecular weight of 430.86 g/mol, XLogP of 6.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 30708714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).