N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide

C19H17N3O4S — CID 7025671

IUPACN-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide
SMILESCOc1ccc(C)c2s/c(=N\C(=O)C=Cc3ccc([N+](=O)[O-])cc3)n(C)c12
InChIInChI=1S/C19H17N3O4S/c1-12-4-10-15(26-3)17-18(12)27-19(21(17)2)20-16(23)11-7-13-5-8-14(9-6-13)22(24)25/h4-11H,1-3H3/b11-7?,20-19-
InChIKeyUZCUVLAFUCZCHW-MWKSFEPMSA-N
MW383.43 g/mol
LogP3.61
Rot. Bonds4

About N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide

N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 7025671) has the molecular formula C19H17N3O4S and a molecular weight of 383.43 g/mol. Its IUPAC name is N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide
PubChem CID7025671
Molecular FormulaC19H17N3O4S
Molecular Weight383.43 g/mol
Exact Mass383.09
IUPAC NameN-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide
SMILESCOc1ccc(C)c2s/c(=N\C(=O)C=Cc3ccc([N+](=O)[O-])cc3)n(C)c12
InChIInChI=1S/C19H17N3O4S/c1-12-4-10-15(26-3)17-18(12)27-19(21(17)2)20-16(23)11-7-13-5-8-14(9-6-13)22(24)25/h4-11H,1-3H3/b11-7?,20-19-
InChIKeyUZCUVLAFUCZCHW-MWKSFEPMSA-N
XLogP3.61
TPSA86.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 53.61
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-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-nitrophenyl)prop-2-enamide
CID 78698939
N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide
CID 2150968
(E)-N-(4-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide
CID 40607275
(Z)-N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide
CID 42388131
N-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide
CID 4624489
N-(3-ethyl-5,6-dimethoxy-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide
CID 74711528
N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)-2-methylpropanamide
CID 2150950
N-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide
CID 40885472
N-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide
CID 4151963
4-fluoro-N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 2150824
N-(4-methoxy-7-methyl-3-propyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide
CID 41136959
(E)-N-[3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-3-(4-nitrophenyl)prop-2-enamide
CID 41202952

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide (CID 7025671) is N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide is COc1ccc(C)c2s/c(=N\C(=O)C=Cc3ccc([N+](=O)[O-])cc3)n(C)c12.
What is the InChIKey of N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is UZCUVLAFUCZCHW-MWKSFEPMSA-N. The full InChI is InChI=1S/C19H17N3O4S/c1-12-4-10-15(26-3)17-18(12)27-19(21(17)2)20-16(23)11-7-13-5-8-14(9-6-13)22(24)25/h4-11H,1-3H3/b11-7?,20-19-.
What are the key properties of N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide?
N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 383.43 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 7025671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).