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

C18H17N3O4S — CID 2150822

IUPACN-(3-ethyl-4-methoxy-7-methyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide
SMILESCCn1/c(=N/C(=O)c2cccc([N+](=O)[O-])c2)sc2c(C)ccc(OC)c21
InChIInChI=1S/C18H17N3O4S/c1-4-20-15-14(25-3)9-8-11(2)16(15)26-18(20)19-17(22)12-6-5-7-13(10-12)21(23)24/h5-10H,4H2,1-3H3/b19-18-
InChIKeyUXWCJGBSDIAFKR-HNENSFHCSA-N
MW371.42 g/mol
LogP3.69
Rot. Bonds4

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

N-(3-ethyl-4-methoxy-7-methyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide (PubChem CID 2150822) has the molecular formula C18H17N3O4S and a molecular weight of 371.42 g/mol. Its IUPAC name is N-(3-ethyl-4-methoxy-7-methyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(3-ethyl-4-methoxy-7-methyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide
PubChem CID2150822
Molecular FormulaC18H17N3O4S
Molecular Weight371.42 g/mol
Exact Mass371.09
IUPAC NameN-(3-ethyl-4-methoxy-7-methyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide
SMILESCCn1/c(=N/C(=O)c2cccc([N+](=O)[O-])c2)sc2c(C)ccc(OC)c21
InChIInChI=1S/C18H17N3O4S/c1-4-20-15-14(25-3)9-8-11(2)16(15)26-18(20)19-17(22)12-6-5-7-13(10-12)21(23)24/h5-10H,4H2,1-3H3/b19-18-
InChIKeyUXWCJGBSDIAFKR-HNENSFHCSA-N
XLogP3.69
TPSA86.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-methoxy-7-methyl-3-propyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide
CID 41136959
N-(3-ethyl-4-methoxy-7-methyl-1,3-benzothiazol-2-ylidene)-3,4-dimethylbenzamide
CID 40885254
N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide
CID 2150817
2-chloro-N-(4-methoxy-7-methyl-3-propyl-1,3-benzothiazol-2-ylidene)-5-nitrobenzamide
CID 41136958
3,4,5-triethoxy-N-(3-ethyl-4-methoxy-7-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40885456
N-(4,7-dimethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide
CID 41149096
N-(3,4-diethyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide
CID 41235527
N-(3-ethyl-4,6-difluoro-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide
CID 2151038
N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)-3-methylsulfanylbenzamide
CID 40694939
N-(3-ethyl-4-methoxy-7-methyl-1,3-benzothiazol-2-ylidene)-2,5-dimethoxybenzamide
CID 16849030
N-(4-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide
CID 2151178
3-bromo-N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40885153

Frequently Asked Questions

What is the IUPAC name of N-(3-ethyl-4-methoxy-7-methyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide?
The IUPAC name of N-(3-ethyl-4-methoxy-7-methyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide (CID 2150822) is N-(3-ethyl-4-methoxy-7-methyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide.
What is the SMILES notation for N-(3-ethyl-4-methoxy-7-methyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide?
The canonical SMILES for N-(3-ethyl-4-methoxy-7-methyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide is CCn1/c(=N/C(=O)c2cccc([N+](=O)[O-])c2)sc2c(C)ccc(OC)c21.
What is the InChIKey of N-(3-ethyl-4-methoxy-7-methyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide?
The InChIKey is UXWCJGBSDIAFKR-HNENSFHCSA-N. The full InChI is InChI=1S/C18H17N3O4S/c1-4-20-15-14(25-3)9-8-11(2)16(15)26-18(20)19-17(22)12-6-5-7-13(10-12)21(23)24/h5-10H,4H2,1-3H3/b19-18-.
What are the key properties of N-(3-ethyl-4-methoxy-7-methyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide?
N-(3-ethyl-4-methoxy-7-methyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide has a molecular weight of 371.42 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethyl-4-methoxy-7-methyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide is sourced from PubChem (CID 2150822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).