N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-(3-nitrophenyl)prop-2-enamide

C20H19ClN4O3S — CID 74757507

IUPACN-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-(3-nitrophenyl)prop-2-enamide
SMILESCN(C)CCN(C(=O)C=Cc1cccc([N+](=O)[O-])c1)c1nc2c(Cl)cccc2s1
InChIInChI=1S/C20H19ClN4O3S/c1-23(2)11-12-24(20-22-19-16(21)7-4-8-17(19)29-20)18(26)10-9-14-5-3-6-15(13-14)25(27)28/h3-10,13H,11-12H2,1-2H3
InChIKeyCGFCIILWCBLOTC-UHFFFAOYSA-N
MW430.92 g/mol
LogP4.47
Rot. Bonds7

About N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-(3-nitrophenyl)prop-2-enamide

N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 74757507) has the molecular formula C20H19ClN4O3S and a molecular weight of 430.92 g/mol. Its IUPAC name is N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-(3-nitrophenyl)prop-2-enamide
PubChem CID74757507
Molecular FormulaC20H19ClN4O3S
Molecular Weight430.92 g/mol
Exact Mass430.09
IUPAC NameN-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-(3-nitrophenyl)prop-2-enamide
SMILESCN(C)CCN(C(=O)C=Cc1cccc([N+](=O)[O-])c1)c1nc2c(Cl)cccc2s1
InChIInChI=1S/C20H19ClN4O3S/c1-23(2)11-12-24(20-22-19-16(21)7-4-8-17(19)29-20)18(26)10-9-14-5-3-6-15(13-14)25(27)28/h3-10,13H,11-12H2,1-2H3
InChIKeyCGFCIILWCBLOTC-UHFFFAOYSA-N
XLogP4.47
TPSA79.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.92
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 78493697
(E)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-phenylprop-2-enamide
CID 7510477
N-(4-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]prop-2-enamide
CID 74757509
N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 78493674
(E)-N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 41346841
(Z)-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 41343686
(Z)-N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 41343770
(E)-N-(1,3-benzothiazol-2-yl)-N-ethyl-3-(3-nitrophenyl)prop-2-enamide
CID 18193244
2-chloro-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-5-nitrobenzamide;hydrochloride
CID 44930562
(E)-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 41348133
(Z)-N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 18564020
N-[3-(dimethylamino)propyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide;hydrochloride
CID 91939064

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-(3-nitrophenyl)prop-2-enamide (CID 74757507) is N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-(3-nitrophenyl)prop-2-enamide is CN(C)CCN(C(=O)C=Cc1cccc([N+](=O)[O-])c1)c1nc2c(Cl)cccc2s1.
What is the InChIKey of N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-(3-nitrophenyl)prop-2-enamide?
The InChIKey is CGFCIILWCBLOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O3S/c1-23(2)11-12-24(20-22-19-16(21)7-4-8-17(19)29-20)18(26)10-9-14-5-3-6-15(13-14)25(27)28/h3-10,13H,11-12H2,1-2H3.
What are the key properties of N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-(3-nitrophenyl)prop-2-enamide?
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 430.92 g/mol, XLogP of 4.47, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 74757507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).