2-chloro-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitrobenzamide

C21H19ClF2N4O4S — CID 29071916

IUPAC2-chloro-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitrobenzamide
SMILESO=C(c1cc([N+](=O)[O-])ccc1Cl)N(CCCN1CCOCC1)c1nc2c(F)cc(F)cc2s1
InChIInChI=1S/C21H19ClF2N4O4S/c22-16-3-2-14(28(30)31)12-15(16)20(29)27(5-1-4-26-6-8-32-9-7-26)21-25-19-17(24)10-13(23)11-18(19)33-21/h2-3,10-12H,1,4-9H2
InChIKeyWLMQCUVRATVHCI-UHFFFAOYSA-N
MW496.92 g/mol
LogP4.51
Rot. Bonds7

About 2-chloro-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitrobenzamide

2-chloro-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitrobenzamide (PubChem CID 29071916) has the molecular formula C21H19ClF2N4O4S and a molecular weight of 496.92 g/mol. Its IUPAC name is 2-chloro-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitrobenzamide
PubChem CID29071916
Molecular FormulaC21H19ClF2N4O4S
Molecular Weight496.92 g/mol
Exact Mass496.08
IUPAC Name2-chloro-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitrobenzamide
SMILESO=C(c1cc([N+](=O)[O-])ccc1Cl)N(CCCN1CCOCC1)c1nc2c(F)cc(F)cc2s1
InChIInChI=1S/C21H19ClF2N4O4S/c22-16-3-2-14(28(30)31)12-15(16)20(29)27(5-1-4-26-6-8-32-9-7-26)21-25-19-17(24)10-13(23)11-18(19)33-21/h2-3,10-12H,1,4-9H2
InChIKeyWLMQCUVRATVHCI-UHFFFAOYSA-N
XLogP4.51
TPSA88.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.92
LogP ≤ 54.51
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-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitrobenzamide
CID 29069865
2,5-dichloro-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 29071851
2-chloro-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44935945
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-iodo-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44936018
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-morpholin-4-ylsulfonylbenzamide
CID 43999250
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-nitrobenzamide
CID 18581786
2-chloro-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-5-nitrobenzamide
CID 29138797
4-(azepan-1-ylsulfonyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 43999255
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-phenylbenzamide;hydrochloride
CID 44935950
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-2-thiophen-2-ylacetamide
CID 30515997
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-methyl-N-(3-morpholin-4-ylpropyl)-1,2-oxazole-5-carboxamide
CID 30851394
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-3-nitrobenzamide;hydrochloride
CID 44932559

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitrobenzamide?
The IUPAC name of 2-chloro-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitrobenzamide (CID 29071916) is 2-chloro-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitrobenzamide?
The canonical SMILES for 2-chloro-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitrobenzamide is O=C(c1cc([N+](=O)[O-])ccc1Cl)N(CCCN1CCOCC1)c1nc2c(F)cc(F)cc2s1.
What is the InChIKey of 2-chloro-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitrobenzamide?
The InChIKey is WLMQCUVRATVHCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF2N4O4S/c22-16-3-2-14(28(30)31)12-15(16)20(29)27(5-1-4-26-6-8-32-9-7-26)21-25-19-17(24)10-13(23)11-18(19)33-21/h2-3,10-12H,1,4-9H2.
What are the key properties of 2-chloro-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitrobenzamide?
2-chloro-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitrobenzamide has a molecular weight of 496.92 g/mol, XLogP of 4.51, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitrobenzamide is sourced from PubChem (CID 29071916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).