N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-nitrobenzamide

C20H21ClN4O4S — CID 41076545

IUPACN-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-nitrobenzamide
SMILESCOc1ccc(Cl)c2sc(N(CCCN(C)C)C(=O)c3cccc([N+](=O)[O-])c3)nc12
InChIInChI=1S/C20H21ClN4O4S/c1-23(2)10-5-11-24(19(26)13-6-4-7-14(12-13)25(27)28)20-22-17-16(29-3)9-8-15(21)18(17)30-20/h4,6-9,12H,5,10-11H2,1-3H3
InChIKeyBZUOXOOGDDDRQC-UHFFFAOYSA-N
MW448.93 g/mol
LogP4.47
Rot. Bonds8

About N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-nitrobenzamide

N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-nitrobenzamide (PubChem CID 41076545) has the molecular formula C20H21ClN4O4S and a molecular weight of 448.93 g/mol. Its IUPAC name is N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-nitrobenzamide
PubChem CID41076545
Molecular FormulaC20H21ClN4O4S
Molecular Weight448.93 g/mol
Exact Mass448.10
IUPAC NameN-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-nitrobenzamide
SMILESCOc1ccc(Cl)c2sc(N(CCCN(C)C)C(=O)c3cccc([N+](=O)[O-])c3)nc12
InChIInChI=1S/C20H21ClN4O4S/c1-23(2)10-5-11-24(19(26)13-6-4-7-14(12-13)25(27)28)20-22-17-16(29-3)9-8-15(21)18(17)30-20/h4,6-9,12H,5,10-11H2,1-3H3
InChIKeyBZUOXOOGDDDRQC-UHFFFAOYSA-N
XLogP4.47
TPSA88.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.93
LogP ≤ 54.47
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'}

Analyze N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-5-nitro-1-benzothiophene-2-carboxamide
CID 41076648
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(trifluoromethyl)benzamide
CID 41076614
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3,4-dimethylbenzamide
CID 41076624
3-butoxy-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide
CID 43995045
N-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-3-nitrobenzamide
CID 7507880
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3,5-dimethylbenzamide
CID 43964682
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-5-nitro-1-benzothiophene-2-carboxamide
CID 41076070
2,5-dichloro-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide
CID 43995034
N-[3-(dimethylamino)propyl]-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-3-nitrobenzamide
CID 7512791
2-chloro-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-5-nitrobenzamide
CID 41076432
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3,5-dinitrobenzamide
CID 41347706
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-fluorobenzamide
CID 41076672

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-nitrobenzamide?
The IUPAC name of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-nitrobenzamide (CID 41076545) is N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-nitrobenzamide.
What is the SMILES notation for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-nitrobenzamide?
The canonical SMILES for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-nitrobenzamide is COc1ccc(Cl)c2sc(N(CCCN(C)C)C(=O)c3cccc([N+](=O)[O-])c3)nc12.
What is the InChIKey of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-nitrobenzamide?
The InChIKey is BZUOXOOGDDDRQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O4S/c1-23(2)10-5-11-24(19(26)13-6-4-7-14(12-13)25(27)28)20-22-17-16(29-3)9-8-15(21)18(17)30-20/h4,6-9,12H,5,10-11H2,1-3H3.
What are the key properties of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-nitrobenzamide?
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-nitrobenzamide has a molecular weight of 448.93 g/mol, XLogP of 4.47, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-nitrobenzamide is sourced from PubChem (CID 41076545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).