N-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide

C17H12BrN3O3S — CID 4151963

IUPACN-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide
SMILESCn1/c(=N/C(=O)C=Cc2ccc([N+](=O)[O-])cc2)sc2cc(Br)ccc21
InChIInChI=1S/C17H12BrN3O3S/c1-20-14-8-5-12(18)10-15(14)25-17(20)19-16(22)9-4-11-2-6-13(7-3-11)21(23)24/h2-10H,1H3/b9-4?,19-17-
InChIKeyXRTSDEQOZXZLHU-WMALBPOASA-N
MW418.27 g/mol
LogP4.05
Rot. Bonds3

About N-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide

N-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 4151963) has the molecular formula C17H12BrN3O3S and a molecular weight of 418.27 g/mol. Its IUPAC name is N-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide
PubChem CID4151963
Molecular FormulaC17H12BrN3O3S
Molecular Weight418.27 g/mol
Exact Mass416.98
IUPAC NameN-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide
SMILESCn1/c(=N/C(=O)C=Cc2ccc([N+](=O)[O-])cc2)sc2cc(Br)ccc21
InChIInChI=1S/C17H12BrN3O3S/c1-20-14-8-5-12(18)10-15(14)25-17(20)19-16(22)9-4-11-2-6-13(7-3-11)21(23)24/h2-10H,1H3/b9-4?,19-17-
InChIKeyXRTSDEQOZXZLHU-WMALBPOASA-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

(Z)-N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide
CID 42388131
(E)-N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-nitrophenyl)prop-2-enamide
CID 6998739
N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(3-nitrophenyl)prop-2-enamide
CID 3639525
(E)-N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide
CID 43983915
N-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide
CID 4624489
N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide
CID 74909125
methyl 3-methyl-2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]imino-1,3-benzothiazole-6-carboxylate
CID 43983936
N-(3-ethyl-5,6-dimethoxy-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide
CID 74711528
methyl 2-[3-(4-nitrophenyl)prop-2-enoylimino]-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 3438682
(Z)-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide
CID 40996799
3-(4-nitrophenyl)-N-(3-propyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)prop-2-enamide
CID 74748705
(E)-3-(4-nitrophenyl)-N-(3-propyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)prop-2-enamide
CID 41136267

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of N-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide (CID 4151963) is N-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for N-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for N-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide is Cn1/c(=N/C(=O)C=Cc2ccc([N+](=O)[O-])cc2)sc2cc(Br)ccc21.
What is the InChIKey of N-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is XRTSDEQOZXZLHU-WMALBPOASA-N. The full InChI is InChI=1S/C17H12BrN3O3S/c1-20-14-8-5-12(18)10-15(14)25-17(20)19-16(22)9-4-11-2-6-13(7-3-11)21(23)24/h2-10H,1H3/b9-4?,19-17-.
What are the key properties of N-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide?
N-(6-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 N-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 4151963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).