3-(2-chlorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide

C23H18ClN3O3S2 — CID 71961923

IUPAC3-(2-chlorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide
SMILESCS(=O)(=O)c1ccc2nc(N(Cc3cccnc3)C(=O)C=Cc3ccccc3Cl)sc2c1
InChIInChI=1S/C23H18ClN3O3S2/c1-32(29,30)18-9-10-20-21(13-18)31-23(26-20)27(15-16-5-4-12-25-14-16)22(28)11-8-17-6-2-3-7-19(17)24/h2-14H,15H2,1H3
InChIKeyGOJGFFUFJOWKFL-UHFFFAOYSA-N
MW484.00 g/mol
LogP4.99
Rot. Bonds6

About 3-(2-chlorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide

3-(2-chlorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide (PubChem CID 71961923) has the molecular formula C23H18ClN3O3S2 and a molecular weight of 484.00 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide
PubChem CID71961923
Molecular FormulaC23H18ClN3O3S2
Molecular Weight484.00 g/mol
Exact Mass483.05
IUPAC Name3-(2-chlorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide
SMILESCS(=O)(=O)c1ccc2nc(N(Cc3cccnc3)C(=O)C=Cc3ccccc3Cl)sc2c1
InChIInChI=1S/C23H18ClN3O3S2/c1-32(29,30)18-9-10-20-21(13-18)31-23(26-20)27(15-16-5-4-12-25-14-16)22(28)11-8-17-6-2-3-7-19(17)24/h2-14H,15H2,1H3
InChIKeyGOJGFFUFJOWKFL-UHFFFAOYSA-N
XLogP4.99
TPSA80.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.00
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-chlorophenyl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 41016688
(E)-3-(2-chlorophenyl)-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 40983508
(E)-3-(2-chlorophenyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 16841767
3-(2-chlorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 74592495
(E)-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-(5-nitrothiophen-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 40983297
(E)-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(5-nitrothiophen-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 43965902
N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 71962718
(Z)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 18572486
(E)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-phenyl-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 18572562
(E)-3-(2-chlorophenyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 41055892
N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 71962719
(E)-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 16821540

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide?
The IUPAC name of 3-(2-chlorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide (CID 71961923) is 3-(2-chlorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide.
What is the SMILES notation for 3-(2-chlorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide?
The canonical SMILES for 3-(2-chlorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide is CS(=O)(=O)c1ccc2nc(N(Cc3cccnc3)C(=O)C=Cc3ccccc3Cl)sc2c1.
What is the InChIKey of 3-(2-chlorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide?
The InChIKey is GOJGFFUFJOWKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O3S2/c1-32(29,30)18-9-10-20-21(13-18)31-23(26-20)27(15-16-5-4-12-25-14-16)22(28)11-8-17-6-2-3-7-19(17)24/h2-14H,15H2,1H3.
What are the key properties of 3-(2-chlorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide?
3-(2-chlorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide has a molecular weight of 484.00 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide is sourced from PubChem (CID 71961923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).