(E)-3-(2-chlorophenyl)-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide

C22H15ClFN3OS — CID 40983508

IUPAC(E)-3-(2-chlorophenyl)-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/c1ccccc1Cl)N(Cc1cccnc1)c1nc2c(F)cccc2s1
InChIInChI=1S/C22H15ClFN3OS/c23-17-7-2-1-6-16(17)10-11-20(28)27(14-15-5-4-12-25-13-15)22-26-21-18(24)8-3-9-19(21)29-22/h1-13H,14H2/b11-10+
InChIKeyIAGSRPCXXCDZJK-ZHACJKMWSA-N
MW423.90 g/mol
LogP5.73
Rot. Bonds5

About (E)-3-(2-chlorophenyl)-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide

(E)-3-(2-chlorophenyl)-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide (PubChem CID 40983508) has the molecular formula C22H15ClFN3OS and a molecular weight of 423.90 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide
PubChem CID40983508
Molecular FormulaC22H15ClFN3OS
Molecular Weight423.90 g/mol
Exact Mass423.06
IUPAC Name(E)-3-(2-chlorophenyl)-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/c1ccccc1Cl)N(Cc1cccnc1)c1nc2c(F)cccc2s1
InChIInChI=1S/C22H15ClFN3OS/c23-17-7-2-1-6-16(17)10-11-20(28)27(14-15-5-4-12-25-13-15)22-26-21-18(24)8-3-9-19(21)29-22/h1-13H,14H2/b11-10+
InChIKeyIAGSRPCXXCDZJK-ZHACJKMWSA-N
XLogP5.73
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.90
LogP ≤ 55.73
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-fluoro-1,3-benzothiazol-2-yl)-3-phenyl-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 18572544
(E)-3-(2-chlorophenyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 16841767
(E)-3-(2-chlorophenyl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 41016688
(E)-3-(3,4-dimethoxyphenyl)-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 43967084
3-(2-chlorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 71961923
N-(4-fluoro-1,3-benzothiazol-2-yl)-2-naphthalen-1-yl-N-(pyridin-3-ylmethyl)acetamide
CID 16821548
N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)pyrazine-2-carboxamide
CID 43967535
(E)-3-(2-chlorophenyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 41056156
N-(4-fluoro-1,3-benzothiazol-2-yl)-3,5-dimethyl-N-(pyridin-3-ylmethyl)benzamide
CID 43966923
N-(4-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]prop-2-enamide
CID 74757509
4-(4-chlorophenyl)sulfanyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide
CID 41318923
2,5-dichloro-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40983555

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-3-(2-chlorophenyl)-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide (CID 40983508) is (E)-3-(2-chlorophenyl)-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(2-chlorophenyl)-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide is O=C(/C=C/c1ccccc1Cl)N(Cc1cccnc1)c1nc2c(F)cccc2s1.
What is the InChIKey of (E)-3-(2-chlorophenyl)-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide?
The InChIKey is IAGSRPCXXCDZJK-ZHACJKMWSA-N. The full InChI is InChI=1S/C22H15ClFN3OS/c23-17-7-2-1-6-16(17)10-11-20(28)27(14-15-5-4-12-25-13-15)22-26-21-18(24)8-3-9-19(21)29-22/h1-13H,14H2/b11-10+.
What are the key properties of (E)-3-(2-chlorophenyl)-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide?
(E)-3-(2-chlorophenyl)-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide has a molecular weight of 423.90 g/mol, XLogP of 5.73, 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-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide is sourced from PubChem (CID 40983508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).