(Z)-N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide

C17H12BrN3O3S — CID 42388131

IUPAC(Z)-N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide
SMILESCn1/c(=N/C(=O)/C=C\c2ccc([N+](=O)[O-])cc2)sc2cccc(Br)c21
InChIInChI=1S/C17H12BrN3O3S/c1-20-16-13(18)3-2-4-14(16)25-17(20)19-15(22)10-7-11-5-8-12(9-6-11)21(23)24/h2-10H,1H3/b10-7-,19-17-
InChIKeyFLJAVCCYCRUBHK-ZHMUEKFTSA-N
MW418.27 g/mol
LogP4.05
Rot. Bonds3

About (Z)-N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide

(Z)-N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 42388131) has the molecular formula C17H12BrN3O3S and a molecular weight of 418.27 g/mol. Its IUPAC name is (Z)-N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide
PubChem CID42388131
Molecular FormulaC17H12BrN3O3S
Molecular Weight418.27 g/mol
Exact Mass416.98
IUPAC Name(Z)-N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide
SMILESCn1/c(=N/C(=O)/C=C\c2ccc([N+](=O)[O-])cc2)sc2cccc(Br)c21
InChIInChI=1S/C17H12BrN3O3S/c1-20-16-13(18)3-2-4-14(16)25-17(20)19-15(22)10-7-11-5-8-12(9-6-11)21(23)24/h2-10H,1H3/b10-7-,19-17-
InChIKeyFLJAVCCYCRUBHK-ZHMUEKFTSA-N
XLogP4.05
TPSA77.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.27
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(4-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide
CID 40607275
N-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide
CID 4151963
(Z)-N-(3-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide
CID 40885609
(E)-N-[3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-3-(4-nitrophenyl)prop-2-enamide
CID 41202952
ethyl 2-[4-methyl-2-[3-(4-nitrophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate
CID 74752301
(Z)-N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide
CID 40654884
(E)-N-(3,4-dimethyl-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide
CID 40613007
N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide
CID 7025671
N-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide
CID 4624489
N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide
CID 7154009
(E)-N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide
CID 43983915
(E)-N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-nitrophenyl)prop-2-enamide
CID 6998739

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (Z)-N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide (CID 42388131) is (Z)-N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (Z)-N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (Z)-N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide is Cn1/c(=N/C(=O)/C=C\c2ccc([N+](=O)[O-])cc2)sc2cccc(Br)c21.
What is the InChIKey of (Z)-N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is FLJAVCCYCRUBHK-ZHMUEKFTSA-N. The full InChI is InChI=1S/C17H12BrN3O3S/c1-20-16-13(18)3-2-4-14(16)25-17(20)19-15(22)10-7-11-5-8-12(9-6-11)21(23)24/h2-10H,1H3/b10-7-,19-17-.
What are the key properties of (Z)-N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide?
(Z)-N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 418.27 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 42388131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).