N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide

C23H26N4O4S — CID 74757718

IUPACN-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
SMILESCOc1ccc(C)c2sc(N(CCCN(C)C)C(=O)C=Cc3cccc([N+](=O)[O-])c3)nc12
InChIInChI=1S/C23H26N4O4S/c1-16-9-11-19(31-4)21-22(16)32-23(24-21)26(14-6-13-25(2)3)20(28)12-10-17-7-5-8-18(15-17)27(29)30/h5,7-12,15H,6,13-14H2,1-4H3
InChIKeyGIOMTBXTMQTCAA-UHFFFAOYSA-N
MW454.55 g/mol
LogP4.52
Rot. Bonds9

About N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide

N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 74757718) has the molecular formula C23H26N4O4S and a molecular weight of 454.55 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
PubChem CID74757718
Molecular FormulaC23H26N4O4S
Molecular Weight454.55 g/mol
Exact Mass454.17
IUPAC NameN-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
SMILESCOc1ccc(C)c2sc(N(CCCN(C)C)C(=O)C=Cc3cccc([N+](=O)[O-])c3)nc12
InChIInChI=1S/C23H26N4O4S/c1-16-9-11-19(31-4)21-22(16)32-23(24-21)26(14-6-13-25(2)3)20(28)12-10-17-7-5-8-18(15-17)27(29)30/h5,7-12,15H,6,13-14H2,1-4H3
InChIKeyGIOMTBXTMQTCAA-UHFFFAOYSA-N
XLogP4.52
TPSA88.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 54.52
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

N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 74757627
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide
CID 71962432
(E)-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide
CID 7510991
(E)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(3-imidazol-1-ylpropyl)-3-(3-nitrophenyl)prop-2-enamide;hydrochloride
CID 44909666
(E)-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 41348133
(E)-3-(1,3-benzodioxol-5-yl)-N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)prop-2-enamide
CID 43964468
(E)-N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 41346841
N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 78493697
(E)-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 41056322
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-(3-nitrophenyl)prop-2-enamide
CID 74757507
(Z)-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 41343686
(Z)-N-(furan-2-ylmethyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 30711116

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide (CID 74757718) is N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide is COc1ccc(C)c2sc(N(CCCN(C)C)C(=O)C=Cc3cccc([N+](=O)[O-])c3)nc12.
What is the InChIKey of N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide?
The InChIKey is GIOMTBXTMQTCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4S/c1-16-9-11-19(31-4)21-22(16)32-23(24-21)26(14-6-13-25(2)3)20(28)12-10-17-7-5-8-18(15-17)27(29)30/h5,7-12,15H,6,13-14H2,1-4H3.
What are the key properties of N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide?
N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 454.55 g/mol, XLogP of 4.52, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 74757718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).