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

C18H17N3O4S — CID 8613117

IUPACN-(5-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide
SMILESCCCn1/c(=N/C(=O)c2ccccc2[N+](=O)[O-])sc2ccc(OC)cc21
InChIInChI=1S/C18H17N3O4S/c1-3-10-20-15-11-12(25-2)8-9-16(15)26-18(20)19-17(22)13-6-4-5-7-14(13)21(23)24/h4-9,11H,3,10H2,1-2H3/b19-18-
InChIKeyNYZHNIMKLXCLQZ-HNENSFHCSA-N
MW371.42 g/mol
LogP3.77
Rot. Bonds5

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

N-(5-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide (PubChem CID 8613117) 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)-2-nitrobenzamide.

Molecular Properties

Compound NameN-(5-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide
PubChem CID8613117
Molecular FormulaC18H17N3O4S
Molecular Weight371.42 g/mol
Exact Mass371.09
IUPAC NameN-(5-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide
SMILESCCCn1/c(=N/C(=O)c2ccccc2[N+](=O)[O-])sc2ccc(OC)cc21
InChIInChI=1S/C18H17N3O4S/c1-3-10-20-15-11-12(25-2)8-9-16(15)26-18(20)19-17(22)13-6-4-5-7-14(13)21(23)24/h4-9,11H,3,10H2,1-2H3/b19-18-
InChIKeyNYZHNIMKLXCLQZ-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-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-nitrobenzamide
CID 5157855
N-(5-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide
CID 8613037
N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide
CID 3459558
N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-2-nitrobenzamide
CID 18572828
N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-2-methyl-3-nitrobenzamide
CID 43937513
ethyl 3-[5-methoxy-2-(2-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoate
CID 8613116
methyl 3-[6-ethyl-2-(2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]propanoate
CID 8612260
N-(4-methoxy-7-methyl-3-propyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide
CID 41136943
N-(5-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)-3-phenylpropanamide
CID 41133758
methyl 2-[5,6-dimethyl-2-(2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 7525007
methyl 2-[6-butyl-2-(2-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40996954
N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-methyl-3-nitrobenzamide
CID 43937225

Frequently Asked Questions

What is the IUPAC name of N-(5-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide?
The IUPAC name of N-(5-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide (CID 8613117) is N-(5-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide.
What is the SMILES notation for N-(5-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide?
The canonical SMILES for N-(5-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide is CCCn1/c(=N/C(=O)c2ccccc2[N+](=O)[O-])sc2ccc(OC)cc21.
What is the InChIKey of N-(5-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide?
The InChIKey is NYZHNIMKLXCLQZ-HNENSFHCSA-N. The full InChI is InChI=1S/C18H17N3O4S/c1-3-10-20-15-11-12(25-2)8-9-16(15)26-18(20)19-17(22)13-6-4-5-7-14(13)21(23)24/h4-9,11H,3,10H2,1-2H3/b19-18-.
What are the key properties of N-(5-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide?
N-(5-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)-2-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)-2-nitrobenzamide is sourced from PubChem (CID 8613117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).