N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide

C18H17N3O5S — CID 2150817

IUPACN-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide
SMILESCCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])cc2)sc2c(OC)ccc(OC)c21
InChIInChI=1S/C18H17N3O5S/c1-4-20-15-13(25-2)9-10-14(26-3)16(15)27-18(20)19-17(22)11-5-7-12(8-6-11)21(23)24/h5-10H,4H2,1-3H3/b19-18-
InChIKeyDXWJMZLWBRPZNK-HNENSFHCSA-N
MW387.42 g/mol
LogP3.39
Rot. Bonds5

About N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide

N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide (PubChem CID 2150817) has the molecular formula C18H17N3O5S and a molecular weight of 387.42 g/mol. Its IUPAC name is N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide.

Molecular Properties

Compound NameN-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide
PubChem CID2150817
Molecular FormulaC18H17N3O5S
Molecular Weight387.42 g/mol
Exact Mass387.09
IUPAC NameN-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide
SMILESCCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])cc2)sc2c(OC)ccc(OC)c21
InChIInChI=1S/C18H17N3O5S/c1-4-20-15-13(25-2)9-10-14(26-3)16(15)27-18(20)19-17(22)11-5-7-12(8-6-11)21(23)24/h5-10H,4H2,1-3H3/b19-18-
InChIKeyDXWJMZLWBRPZNK-HNENSFHCSA-N
XLogP3.39
TPSA95.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-propyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide
CID 41149096
4-(2,5-dihydroxypyrrol-1-yl)-N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)benzamide
CID 91896481
N-(3-ethyl-4-methoxy-7-methyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide
CID 2150822
N-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide
CID 40885472
N-(3-ethyl-4-methoxy-7-methyl-1,3-benzothiazol-2-ylidene)-3,4-dimethylbenzamide
CID 40885254
N-(4-methoxy-7-methyl-3-propyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide
CID 41136959
4-[benzyl(methyl)sulfamoyl]-N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)benzamide
CID 4295379
4-(benzenesulfonamido)-N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)benzamide
CID 121043702
N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)-3-methylsulfanylbenzamide
CID 40694939
methyl 2-[2-(4-ethylsulfonylbenzoyl)imino-4,7-dimethoxy-1,3-benzothiazol-3-yl]acetate
CID 41005229
N-(7-chloro-3-ethyl-4-methoxy-1,3-benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide
CID 7590286
N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 3560931

Frequently Asked Questions

What is the IUPAC name of N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide?
The IUPAC name of N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide (CID 2150817) is N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide.
What is the SMILES notation for N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide?
The canonical SMILES for N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide is CCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])cc2)sc2c(OC)ccc(OC)c21.
What is the InChIKey of N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide?
The InChIKey is DXWJMZLWBRPZNK-HNENSFHCSA-N. The full InChI is InChI=1S/C18H17N3O5S/c1-4-20-15-13(25-2)9-10-14(26-3)16(15)27-18(20)19-17(22)11-5-7-12(8-6-11)21(23)24/h5-10H,4H2,1-3H3/b19-18-.
What are the key properties of N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide?
N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide has a molecular weight of 387.42 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide is sourced from PubChem (CID 2150817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).