3-butoxy-N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide

C20H21N3O4S — CID 4170851

IUPAC3-butoxy-N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide
SMILESCCCCOc1cccc(C(=O)/N=c2\sc3cc([N+](=O)[O-])ccc3n2CC)c1
InChIInChI=1S/C20H21N3O4S/c1-3-5-11-27-16-8-6-7-14(12-16)19(24)21-20-22(4-2)17-10-9-15(23(25)26)13-18(17)28-20/h6-10,12-13H,3-5,11H2,1-2H3/b21-20-
InChIKeyRHLLMTIOCDTNEN-MRCUWXFGSA-N
MW399.47 g/mol
LogP4.55
Rot. Bonds7

About 3-butoxy-N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide

3-butoxy-N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 4170851) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is 3-butoxy-N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name3-butoxy-N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide
PubChem CID4170851
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name3-butoxy-N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide
SMILESCCCCOc1cccc(C(=O)/N=c2\sc3cc([N+](=O)[O-])ccc3n2CC)c1
InChIInChI=1S/C20H21N3O4S/c1-3-5-11-27-16-8-6-7-14(12-16)19(24)21-20-22(4-2)17-10-9-15(23(25)26)13-18(17)28-20/h6-10,12-13H,3-5,11H2,1-2H3/b21-20-
InChIKeyRHLLMTIOCDTNEN-MRCUWXFGSA-N
XLogP4.55
TPSA86.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

3-butoxy-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 16851960
N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)-3-methylbenzamide
CID 4161192
N-(3-ethyl-1,3-benzothiazol-2-ylidene)-3-pentoxybenzamide
CID 3572098
4-butoxy-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide
CID 4578654
3-butoxy-N-(6-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43984384
methyl 2-[2-(3-butoxybenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 4142709
methyl 2-(3-butoxybenzoyl)imino-3-methyl-1,3-benzothiazole-6-carboxylate
CID 3629041
N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-pentoxybenzamide
CID 5051037
3-butoxy-N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 3657342
methyl 2-[6-nitro-2-(3-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4070638
3-butoxy-N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3711055
methyl 3-methyl-2-(3-pentoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 5073015

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide?
The IUPAC name of 3-butoxy-N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide (CID 4170851) is 3-butoxy-N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 3-butoxy-N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 3-butoxy-N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide is CCCCOc1cccc(C(=O)/N=c2\sc3cc([N+](=O)[O-])ccc3n2CC)c1.
What is the InChIKey of 3-butoxy-N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide?
The InChIKey is RHLLMTIOCDTNEN-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-3-5-11-27-16-8-6-7-14(12-16)19(24)21-20-22(4-2)17-10-9-15(23(25)26)13-18(17)28-20/h6-10,12-13H,3-5,11H2,1-2H3/b21-20-.
What are the key properties of 3-butoxy-N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide?
3-butoxy-N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 399.47 g/mol, XLogP of 4.55, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 4170851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).