(2-chloro-5-nitrophenyl)-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone

C20H19ClN4O4S — CID 41116240

IUPAC(2-chloro-5-nitrophenyl)-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
SMILESCCOc1cccc2sc(N3CCN(C(=O)c4cc([N+](=O)[O-])ccc4Cl)CC3)nc12
InChIInChI=1S/C20H19ClN4O4S/c1-2-29-16-4-3-5-17-18(16)22-20(30-17)24-10-8-23(9-11-24)19(26)14-12-13(25(27)28)6-7-15(14)21/h3-7,12H,2,8-11H2,1H3
InChIKeyINVFMMPIKLINJI-UHFFFAOYSA-N
MW446.92 g/mol
LogP4.22
Rot. Bonds5

About (2-chloro-5-nitrophenyl)-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone

(2-chloro-5-nitrophenyl)-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone (PubChem CID 41116240) has the molecular formula C20H19ClN4O4S and a molecular weight of 446.92 g/mol. Its IUPAC name is (2-chloro-5-nitrophenyl)-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-5-nitrophenyl)-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
PubChem CID41116240
Molecular FormulaC20H19ClN4O4S
Molecular Weight446.92 g/mol
Exact Mass446.08
IUPAC Name(2-chloro-5-nitrophenyl)-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
SMILESCCOc1cccc2sc(N3CCN(C(=O)c4cc([N+](=O)[O-])ccc4Cl)CC3)nc12
InChIInChI=1S/C20H19ClN4O4S/c1-2-29-16-4-3-5-17-18(16)22-20(30-17)24-10-8-23(9-11-24)19(26)14-12-13(25(27)28)6-7-15(14)21/h3-7,12H,2,8-11H2,1H3
InChIKeyINVFMMPIKLINJI-UHFFFAOYSA-N
XLogP4.22
TPSA88.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.92
LogP ≤ 54.22
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

(3,5-dichlorophenyl)-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 43983118
(2,4-dimethylphenyl)-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7539479
[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-methoxynaphthalen-2-yl)methanone
CID 41116243
(2-chloro-6-fluorophenyl)-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 43982462
[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-phenylmethanone
CID 7539422
[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 7539432
4,7-dichloro-2-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole
CID 16941368
2-chloro-N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-5-nitrobenzamide
CID 41343805
[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitro-1-benzothiophen-2-yl)methanone
CID 41115969
(3,5-dinitrophenyl)-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 41116025
[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-ethylsulfanylphenyl)methanone
CID 41044532
[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-phenoxyphenyl)methanone
CID 41116231

Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-nitrophenyl)-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The IUPAC name of (2-chloro-5-nitrophenyl)-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone (CID 41116240) is (2-chloro-5-nitrophenyl)-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (2-chloro-5-nitrophenyl)-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The canonical SMILES for (2-chloro-5-nitrophenyl)-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone is CCOc1cccc2sc(N3CCN(C(=O)c4cc([N+](=O)[O-])ccc4Cl)CC3)nc12.
What is the InChIKey of (2-chloro-5-nitrophenyl)-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
The InChIKey is INVFMMPIKLINJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O4S/c1-2-29-16-4-3-5-17-18(16)22-20(30-17)24-10-8-23(9-11-24)19(26)14-12-13(25(27)28)6-7-15(14)21/h3-7,12H,2,8-11H2,1H3.
What are the key properties of (2-chloro-5-nitrophenyl)-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone?
(2-chloro-5-nitrophenyl)-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone has a molecular weight of 446.92 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-nitrophenyl)-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 41116240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).