N-(5-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide

C18H17N3O4S — CID 8613037

IUPACN-(5-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide
SMILESCCCn1/c(=N/C(=O)c2cccc([N+](=O)[O-])c2)sc2ccc(OC)cc21
InChIInChI=1S/C18H17N3O4S/c1-3-9-20-15-11-14(25-2)7-8-16(15)26-18(20)19-17(22)12-5-4-6-13(10-12)21(23)24/h4-8,10-11H,3,9H2,1-2H3/b19-18-
InChIKeyZLKDYMKWTOQHGD-HNENSFHCSA-N
MW371.42 g/mol
LogP3.77
Rot. Bonds5

About N-(5-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide

N-(5-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide (PubChem CID 8613037) has the molecular formula C18H17N3O4S and a molecular weight of 371.42 g/mol. Its IUPAC name is N-(5-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(5-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide
PubChem CID8613037
Molecular FormulaC18H17N3O4S
Molecular Weight371.42 g/mol
Exact Mass371.09
IUPAC NameN-(5-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide
SMILESCCCn1/c(=N/C(=O)c2cccc([N+](=O)[O-])c2)sc2ccc(OC)cc21
InChIInChI=1S/C18H17N3O4S/c1-3-9-20-15-11-14(25-2)7-8-16(15)26-18(20)19-17(22)12-5-4-6-13(10-12)21(23)24/h4-8,10-11H,3,9H2,1-2H3/b19-18-
InChIKeyZLKDYMKWTOQHGD-HNENSFHCSA-N
XLogP3.77
TPSA86.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 53.77
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-(5-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide
CID 8613117
N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide
CID 3400504
N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-3-nitrobenzamide
CID 18572806
N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-3,5-dimethoxybenzamide
CID 16850829
N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide
CID 40508854
N-[3-(2-methoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-3-phenoxybenzamide
CID 16851080
3-chloro-N-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]benzamide
CID 16851198
N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-3,5-dinitrobenzamide
CID 5068202
methyl 2-[2-(3-methylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]acetate
CID 16851372
3-butoxy-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 16851960
3-butoxy-N-(6-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43984384
4-methoxy-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide
CID 16850634

Frequently Asked Questions

What is the IUPAC name of N-(5-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide?
The IUPAC name of N-(5-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide (CID 8613037) is N-(5-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide.
What is the SMILES notation for N-(5-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide?
The canonical SMILES for N-(5-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide is CCCn1/c(=N/C(=O)c2cccc([N+](=O)[O-])c2)sc2ccc(OC)cc21.
What is the InChIKey of N-(5-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide?
The InChIKey is ZLKDYMKWTOQHGD-HNENSFHCSA-N. The full InChI is InChI=1S/C18H17N3O4S/c1-3-9-20-15-11-14(25-2)7-8-16(15)26-18(20)19-17(22)12-5-4-6-13(10-12)21(23)24/h4-8,10-11H,3,9H2,1-2H3/b19-18-.
What are the key properties of N-(5-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide?
N-(5-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide has a molecular weight of 371.42 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide is sourced from PubChem (CID 8613037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).