(Z)-N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide

C21H21FN4O3S — CID 18564020

IUPAC(Z)-N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
SMILESCN(C)CCCN(C(=O)/C=C\c1ccc([N+](=O)[O-])cc1)c1nc2c(F)cccc2s1
InChIInChI=1S/C21H21FN4O3S/c1-24(2)13-4-14-25(21-23-20-17(22)5-3-6-18(20)30-21)19(27)12-9-15-7-10-16(11-8-15)26(28)29/h3,5-12H,4,13-14H2,1-2H3/b12-9-
InChIKeyNQGYIIFWRFYBNI-XFXZXTDPSA-N
MW428.49 g/mol
LogP4.34
Rot. Bonds8

About (Z)-N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide

(Z)-N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 18564020) has the molecular formula C21H21FN4O3S and a molecular weight of 428.49 g/mol. Its IUPAC name is (Z)-N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
PubChem CID18564020
Molecular FormulaC21H21FN4O3S
Molecular Weight428.49 g/mol
Exact Mass428.13
IUPAC Name(Z)-N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
SMILESCN(C)CCCN(C(=O)/C=C\c1ccc([N+](=O)[O-])cc1)c1nc2c(F)cccc2s1
InChIInChI=1S/C21H21FN4O3S/c1-24(2)13-4-14-25(21-23-20-17(22)5-3-6-18(20)30-21)19(27)12-9-15-7-10-16(11-8-15)26(28)29/h3,5-12H,4,13-14H2,1-2H3/b12-9-
InChIKeyNQGYIIFWRFYBNI-XFXZXTDPSA-N
XLogP4.34
TPSA79.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 54.34
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-[3-(dimethylamino)propyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide;hydrochloride
CID 91939064
N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide
CID 78494437
(Z)-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 41343686
(E)-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide
CID 29069818
(Z)-N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 41343770
(E)-3-(3,4-dimethoxyphenyl)-N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 43964771
N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide
CID 41347642
(E)-N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 43964477
N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 74757576
(Z)-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 41348156
N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 78493697
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-(3-nitrophenyl)prop-2-enamide
CID 74757507

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (Z)-N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide (CID 18564020) is (Z)-N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (Z)-N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (Z)-N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide is CN(C)CCCN(C(=O)/C=C\c1ccc([N+](=O)[O-])cc1)c1nc2c(F)cccc2s1.
What is the InChIKey of (Z)-N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is NQGYIIFWRFYBNI-XFXZXTDPSA-N. The full InChI is InChI=1S/C21H21FN4O3S/c1-24(2)13-4-14-25(21-23-20-17(22)5-3-6-18(20)30-21)19(27)12-9-15-7-10-16(11-8-15)26(28)29/h3,5-12H,4,13-14H2,1-2H3/b12-9-.
What are the key properties of (Z)-N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide?
(Z)-N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 428.49 g/mol, XLogP of 4.34, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 18564020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).