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

C19H19N3O4S — CID 4578654

IUPAC4-butoxy-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide
SMILESCCCCOc1ccc(C(=O)/N=c2\sc3cc([N+](=O)[O-])ccc3n2C)cc1
InChIInChI=1S/C19H19N3O4S/c1-3-4-11-26-15-8-5-13(6-9-15)18(23)20-19-21(2)16-10-7-14(22(24)25)12-17(16)27-19/h5-10,12H,3-4,11H2,1-2H3/b20-19-
InChIKeySWDXBUMWZTVIJL-VXPUYCOJSA-N
MW385.45 g/mol
LogP4.07
Rot. Bonds6

About 4-butoxy-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide

4-butoxy-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 4578654) has the molecular formula C19H19N3O4S and a molecular weight of 385.45 g/mol. Its IUPAC name is 4-butoxy-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name4-butoxy-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide
PubChem CID4578654
Molecular FormulaC19H19N3O4S
Molecular Weight385.45 g/mol
Exact Mass385.11
IUPAC Name4-butoxy-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide
SMILESCCCCOc1ccc(C(=O)/N=c2\sc3cc([N+](=O)[O-])ccc3n2C)cc1
InChIInChI=1S/C19H19N3O4S/c1-3-4-11-26-15-8-5-13(6-9-15)18(23)20-19-21(2)16-10-7-14(22(24)25)12-17(16)27-19/h5-10,12H,3-4,11H2,1-2H3/b20-19-
InChIKeySWDXBUMWZTVIJL-VXPUYCOJSA-N
XLogP4.07
TPSA86.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 54.07
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

4-butoxy-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide
CID 16850641
4-butoxy-N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5252740
N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide
CID 5051566
N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide
CID 3267822
4-ethoxy-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide
CID 3605292
4-[butyl(methyl)sulfamoyl]-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide
CID 4125797
N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide
CID 4119286
3-butoxy-N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide
CID 4170851
methyl 3-methyl-2-(4-nitrobenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 2104955
4-methoxy-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide
CID 16850634
N-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide
CID 43984449
N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-6-carboxamide
CID 4137122

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide?
The IUPAC name of 4-butoxy-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide (CID 4578654) is 4-butoxy-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 4-butoxy-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 4-butoxy-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide is CCCCOc1ccc(C(=O)/N=c2\sc3cc([N+](=O)[O-])ccc3n2C)cc1.
What is the InChIKey of 4-butoxy-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide?
The InChIKey is SWDXBUMWZTVIJL-VXPUYCOJSA-N. The full InChI is InChI=1S/C19H19N3O4S/c1-3-4-11-26-15-8-5-13(6-9-15)18(23)20-19-21(2)16-10-7-14(22(24)25)12-17(16)27-19/h5-10,12H,3-4,11H2,1-2H3/b20-19-.
What are the key properties of 4-butoxy-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide?
4-butoxy-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 385.45 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 4578654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).