2-chloro-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitrobenzamide

C21H20ClFN4O4S — CID 29069865

IUPAC2-chloro-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitrobenzamide
SMILESO=C(c1cc([N+](=O)[O-])ccc1Cl)N(CCCN1CCOCC1)c1nc2c(F)cccc2s1
InChIInChI=1S/C21H20ClFN4O4S/c22-16-6-5-14(27(29)30)13-15(16)20(28)26(8-2-7-25-9-11-31-12-10-25)21-24-19-17(23)3-1-4-18(19)32-21/h1,3-6,13H,2,7-12H2
InChIKeyFLTVSOSNEGBABG-UHFFFAOYSA-N
MW478.93 g/mol
LogP4.37
Rot. Bonds7

About 2-chloro-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitrobenzamide

2-chloro-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitrobenzamide (PubChem CID 29069865) has the molecular formula C21H20ClFN4O4S and a molecular weight of 478.93 g/mol. Its IUPAC name is 2-chloro-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitrobenzamide
PubChem CID29069865
Molecular FormulaC21H20ClFN4O4S
Molecular Weight478.93 g/mol
Exact Mass478.09
IUPAC Name2-chloro-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitrobenzamide
SMILESO=C(c1cc([N+](=O)[O-])ccc1Cl)N(CCCN1CCOCC1)c1nc2c(F)cccc2s1
InChIInChI=1S/C21H20ClFN4O4S/c22-16-6-5-14(27(29)30)13-15(16)20(28)26(8-2-7-25-9-11-31-12-10-25)21-24-19-17(23)3-1-4-18(19)32-21/h1,3-6,13H,2,7-12H2
InChIKeyFLTVSOSNEGBABG-UHFFFAOYSA-N
XLogP4.37
TPSA88.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.93
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

2-chloro-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitrobenzamide
CID 29071916
2,5-dichloro-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
CID 44933068
(E)-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide
CID 29069818
2,5-dichloro-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 29071851
3,4-difluoro-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 43999926
N-(4-fluoro-1,3-benzothiazol-2-yl)-2,4-dimethyl-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44934888
2-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-5-nitrobenzamide
CID 29138797
2-chloro-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44935945
N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)naphthalene-2-carboxamide;hydrochloride
CID 44934863
N-(6-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-nitrobenzamide
CID 29071236
2-ethylsulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 18581710
N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitrofuran-2-carboxamide
CID 18581664

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitrobenzamide?
The IUPAC name of 2-chloro-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitrobenzamide (CID 29069865) is 2-chloro-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitrobenzamide?
The canonical SMILES for 2-chloro-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitrobenzamide is O=C(c1cc([N+](=O)[O-])ccc1Cl)N(CCCN1CCOCC1)c1nc2c(F)cccc2s1.
What is the InChIKey of 2-chloro-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitrobenzamide?
The InChIKey is FLTVSOSNEGBABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN4O4S/c22-16-6-5-14(27(29)30)13-15(16)20(28)26(8-2-7-25-9-11-31-12-10-25)21-24-19-17(23)3-1-4-18(19)32-21/h1,3-6,13H,2,7-12H2.
What are the key properties of 2-chloro-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitrobenzamide?
2-chloro-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitrobenzamide has a molecular weight of 478.93 g/mol, XLogP of 4.37, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitrobenzamide is sourced from PubChem (CID 29069865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).