N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(3-nitrophenyl)prop-2-enamide

C23H23ClN4O4S — CID 74588875

IUPACN-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(3-nitrophenyl)prop-2-enamide
SMILESCc1cc(Cl)cc2sc(N(CCN3CCOCC3)C(=O)C=Cc3cccc([N+](=O)[O-])c3)nc12
InChIInChI=1S/C23H23ClN4O4S/c1-16-13-18(24)15-20-22(16)25-23(33-20)27(8-7-26-9-11-32-12-10-26)21(29)6-5-17-3-2-4-19(14-17)28(30)31/h2-6,13-15H,7-12H2,1H3
InChIKeyWOHDSBZZLAEDLA-UHFFFAOYSA-N
MW486.98 g/mol
LogP4.54
Rot. Bonds7

About N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(3-nitrophenyl)prop-2-enamide

N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 74588875) has the molecular formula C23H23ClN4O4S and a molecular weight of 486.98 g/mol. Its IUPAC name is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(3-nitrophenyl)prop-2-enamide
PubChem CID74588875
Molecular FormulaC23H23ClN4O4S
Molecular Weight486.98 g/mol
Exact Mass486.11
IUPAC NameN-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(3-nitrophenyl)prop-2-enamide
SMILESCc1cc(Cl)cc2sc(N(CCN3CCOCC3)C(=O)C=Cc3cccc([N+](=O)[O-])c3)nc12
InChIInChI=1S/C23H23ClN4O4S/c1-16-13-18(24)15-20-22(16)25-23(33-20)27(8-7-26-9-11-32-12-10-26)21(29)6-5-17-3-2-4-19(14-17)28(30)31/h2-6,13-15H,7-12H2,1H3
InChIKeyWOHDSBZZLAEDLA-UHFFFAOYSA-N
XLogP4.54
TPSA88.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.98
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-(3-nitrophenyl)prop-2-enamide
CID 29159759
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(3-nitrophenyl)prop-2-enamide
CID 73452278
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-nitrobenzamide;hydrochloride
CID 44932559
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3,5-dinitrobenzamide;hydrochloride
CID 44929403
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(3-nitrophenyl)prop-2-enamide;hydrochloride
CID 73452277
(E)-N-(4-ethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(4-nitrophenyl)prop-2-enamide
CID 29137519
N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 78493697
3-chloro-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 29159393
N-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(4-nitrophenyl)prop-2-enamide;hydrochloride
CID 73452253
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2,2-dimethyl-N-(2-morpholin-4-ylethyl)propanamide
CID 29159504
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-(3-nitrophenyl)prop-2-enamide
CID 74757507
(E)-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide
CID 29069818

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(3-nitrophenyl)prop-2-enamide (CID 74588875) is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(3-nitrophenyl)prop-2-enamide is Cc1cc(Cl)cc2sc(N(CCN3CCOCC3)C(=O)C=Cc3cccc([N+](=O)[O-])c3)nc12.
What is the InChIKey of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(3-nitrophenyl)prop-2-enamide?
The InChIKey is WOHDSBZZLAEDLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O4S/c1-16-13-18(24)15-20-22(16)25-23(33-20)27(8-7-26-9-11-32-12-10-26)21(29)6-5-17-3-2-4-19(14-17)28(30)31/h2-6,13-15H,7-12H2,1H3.
What are the key properties of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(3-nitrophenyl)prop-2-enamide?
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 486.98 g/mol, XLogP of 4.54, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 74588875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).