N-(6-butoxy-1,3-benzothiazol-2-yl)-2-chloro-4-nitrobenzamide

C18H16ClN3O4S — CID 19211081

IUPACN-(6-butoxy-1,3-benzothiazol-2-yl)-2-chloro-4-nitrobenzamide
SMILESCCCCOc1ccc2nc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)sc2c1
InChIInChI=1S/C18H16ClN3O4S/c1-2-3-8-26-12-5-7-15-16(10-12)27-18(20-15)21-17(23)13-6-4-11(22(24)25)9-14(13)19/h4-7,9-10H,2-3,8H2,1H3,(H,20,21,23)
InChIKeyWGRJYYUJRFEJCV-UHFFFAOYSA-N
MW405.86 g/mol
LogP5.29
Rot. Bonds7

About N-(6-butoxy-1,3-benzothiazol-2-yl)-2-chloro-4-nitrobenzamide

N-(6-butoxy-1,3-benzothiazol-2-yl)-2-chloro-4-nitrobenzamide (PubChem CID 19211081) has the molecular formula C18H16ClN3O4S and a molecular weight of 405.86 g/mol. Its IUPAC name is N-(6-butoxy-1,3-benzothiazol-2-yl)-2-chloro-4-nitrobenzamide.

Molecular Properties

Compound NameN-(6-butoxy-1,3-benzothiazol-2-yl)-2-chloro-4-nitrobenzamide
PubChem CID19211081
Molecular FormulaC18H16ClN3O4S
Molecular Weight405.86 g/mol
Exact Mass405.06
IUPAC NameN-(6-butoxy-1,3-benzothiazol-2-yl)-2-chloro-4-nitrobenzamide
SMILESCCCCOc1ccc2nc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)sc2c1
InChIInChI=1S/C18H16ClN3O4S/c1-2-3-8-26-12-5-7-15-16(10-12)27-18(20-15)21-17(23)13-6-4-11(22(24)25)9-14(13)19/h4-7,9-10H,2-3,8H2,1H3,(H,20,21,23)
InChIKeyWGRJYYUJRFEJCV-UHFFFAOYSA-N
XLogP5.29
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.86
LogP ≤ 55.29
H-Bond Donors ≤ 51
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

butyl 2-[(2-chloro-4-nitrobenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 17127781
2-chloro-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide
CID 3827243
2-chloro-N-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-nitrobenzamide
CID 1314620
N-(5-nitro-1,3-benzothiazol-2-yl)-4-pentoxybenzamide
CID 16850487
N-(5-nitro-1,3-benzothiazol-2-yl)-3-pentoxybenzamide
CID 16850485
N-(6-chloro-1,3-benzothiazol-2-yl)-2,4-dinitrobenzamide
CID 2337296
2-bromo-N-(6-chloro-1,3-benzothiazol-2-yl)-5-nitrobenzamide
CID 4506378
2-chloro-N-[6-[ethyl(methyl)sulfamoyl]-1,3-benzothiazol-2-yl]-5-nitrobenzamide
CID 3530769
N-(6-chloro-1,3-benzothiazol-2-yl)-2-methoxy-5-nitrobenzamide
CID 9046618
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide
CID 739499
(E)-3-(2-butoxyphenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 19202304
N-(6-butoxy-1,3-benzothiazol-2-yl)-3-fluorobenzamide
CID 19220346

Frequently Asked Questions

What is the IUPAC name of N-(6-butoxy-1,3-benzothiazol-2-yl)-2-chloro-4-nitrobenzamide?
The IUPAC name of N-(6-butoxy-1,3-benzothiazol-2-yl)-2-chloro-4-nitrobenzamide (CID 19211081) is N-(6-butoxy-1,3-benzothiazol-2-yl)-2-chloro-4-nitrobenzamide.
What is the SMILES notation for N-(6-butoxy-1,3-benzothiazol-2-yl)-2-chloro-4-nitrobenzamide?
The canonical SMILES for N-(6-butoxy-1,3-benzothiazol-2-yl)-2-chloro-4-nitrobenzamide is CCCCOc1ccc2nc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)sc2c1.
What is the InChIKey of N-(6-butoxy-1,3-benzothiazol-2-yl)-2-chloro-4-nitrobenzamide?
The InChIKey is WGRJYYUJRFEJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O4S/c1-2-3-8-26-12-5-7-15-16(10-12)27-18(20-15)21-17(23)13-6-4-11(22(24)25)9-14(13)19/h4-7,9-10H,2-3,8H2,1H3,(H,20,21,23).
What are the key properties of N-(6-butoxy-1,3-benzothiazol-2-yl)-2-chloro-4-nitrobenzamide?
N-(6-butoxy-1,3-benzothiazol-2-yl)-2-chloro-4-nitrobenzamide has a molecular weight of 405.86 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-butoxy-1,3-benzothiazol-2-yl)-2-chloro-4-nitrobenzamide is sourced from PubChem (CID 19211081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).