N-(4,7-dimethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide

C19H18N4O7S — CID 41149096

IUPACN-(4,7-dimethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide
SMILESCCCn1/c(=N/C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)sc2c(OC)ccc(OC)c21
InChIInChI=1S/C19H18N4O7S/c1-4-7-21-16-14(29-2)5-6-15(30-3)17(16)31-19(21)20-18(24)11-8-12(22(25)26)10-13(9-11)23(27)28/h5-6,8-10H,4,7H2,1-3H3/b20-19-
InChIKeyXGYNHNZHEJVTLH-VXPUYCOJSA-N
MW446.44 g/mol
LogP3.69
Rot. Bonds7

About N-(4,7-dimethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide

N-(4,7-dimethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide (PubChem CID 41149096) has the molecular formula C19H18N4O7S and a molecular weight of 446.44 g/mol. Its IUPAC name is N-(4,7-dimethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-(4,7-dimethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide
PubChem CID41149096
Molecular FormulaC19H18N4O7S
Molecular Weight446.44 g/mol
Exact Mass446.09
IUPAC NameN-(4,7-dimethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide
SMILESCCCn1/c(=N/C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)sc2c(OC)ccc(OC)c21
InChIInChI=1S/C19H18N4O7S/c1-4-7-21-16-14(29-2)5-6-15(30-3)17(16)31-19(21)20-18(24)11-8-12(22(25)26)10-13(9-11)23(27)28/h5-6,8-10H,4,7H2,1-3H3/b20-19-
InChIKeyXGYNHNZHEJVTLH-VXPUYCOJSA-N
XLogP3.69
TPSA139.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.44
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

N-(4-methoxy-7-methyl-3-propyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide
CID 41136959
N-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide
CID 40885472
N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide
CID 2150817
2-chloro-N-(4-methoxy-7-methyl-3-propyl-1,3-benzothiazol-2-ylidene)-5-nitrobenzamide
CID 41136958
N-(3-ethyl-4-methoxy-7-methyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide
CID 2150822
N-(4,6-difluoro-3-propyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide
CID 41136665
2-chloro-N-(4,7-dimethoxy-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41136983
N-(4-methoxy-7-methyl-3-propyl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide
CID 41136943
N-(6-bromo-3-propyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide
CID 43984817
3,4,5-trimethoxy-N-(4-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 7541324
N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide
CID 43985159
N-(4,7-dimethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)sulfonylacetamide
CID 41149193

Frequently Asked Questions

What is the IUPAC name of N-(4,7-dimethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide?
The IUPAC name of N-(4,7-dimethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide (CID 41149096) is N-(4,7-dimethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide.
What is the SMILES notation for N-(4,7-dimethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide?
The canonical SMILES for N-(4,7-dimethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide is CCCn1/c(=N/C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)sc2c(OC)ccc(OC)c21.
What is the InChIKey of N-(4,7-dimethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide?
The InChIKey is XGYNHNZHEJVTLH-VXPUYCOJSA-N. The full InChI is InChI=1S/C19H18N4O7S/c1-4-7-21-16-14(29-2)5-6-15(30-3)17(16)31-19(21)20-18(24)11-8-12(22(25)26)10-13(9-11)23(27)28/h5-6,8-10H,4,7H2,1-3H3/b20-19-.
What are the key properties of N-(4,7-dimethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide?
N-(4,7-dimethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide has a molecular weight of 446.44 g/mol, XLogP of 3.69, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,7-dimethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-3,5-dinitrobenzamide is sourced from PubChem (CID 41149096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).