3,4-dimethoxy-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide

C19H17N3O5S — CID 16851755

IUPAC3,4-dimethoxy-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC=CCn1/c(=N/C(=O)c2ccc(OC)c(OC)c2)sc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C19H17N3O5S/c1-4-9-21-14-11-13(22(24)25)6-8-17(14)28-19(21)20-18(23)12-5-7-15(26-2)16(10-12)27-3/h4-8,10-11H,1,9H2,2-3H3/b20-19-
InChIKeyMDRUPGRRGGAFCY-VXPUYCOJSA-N
MW399.43 g/mol
LogP3.56
Rot. Bonds6

About 3,4-dimethoxy-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide

3,4-dimethoxy-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 16851755) has the molecular formula C19H17N3O5S and a molecular weight of 399.43 g/mol. Its IUPAC name is 3,4-dimethoxy-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
PubChem CID16851755
Molecular FormulaC19H17N3O5S
Molecular Weight399.43 g/mol
Exact Mass399.09
IUPAC Name3,4-dimethoxy-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC=CCn1/c(=N/C(=O)c2ccc(OC)c(OC)c2)sc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C19H17N3O5S/c1-4-9-21-14-11-13(22(24)25)6-8-17(14)28-19(21)20-18(23)12-5-7-15(26-2)16(10-12)27-3/h4-8,10-11H,1,9H2,2-3H3/b20-19-
InChIKeyMDRUPGRRGGAFCY-VXPUYCOJSA-N
XLogP3.56
TPSA95.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide
CID 40508854
3,4-diethoxy-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43943079
3-fluoro-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 16851733
3,4-dimethoxy-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4192810
N-(4-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide
CID 2151178
N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide
CID 16851798
4-bromo-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4104058
4-(azepan-1-ylsulfonyl)-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 16851760
2,3-dimethoxy-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40508397
4-methylsulfanyl-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40952032
N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-propan-2-yloxybenzamide
CID 4162516
2-bromo-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 16851736

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?
The IUPAC name of 3,4-dimethoxy-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide (CID 16851755) is 3,4-dimethoxy-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 3,4-dimethoxy-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 3,4-dimethoxy-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide is C=CCn1/c(=N/C(=O)c2ccc(OC)c(OC)c2)sc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 3,4-dimethoxy-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?
The InChIKey is MDRUPGRRGGAFCY-VXPUYCOJSA-N. The full InChI is InChI=1S/C19H17N3O5S/c1-4-9-21-14-11-13(22(24)25)6-8-17(14)28-19(21)20-18(23)12-5-7-15(26-2)16(10-12)27-3/h4-8,10-11H,1,9H2,2-3H3/b20-19-.
What are the key properties of 3,4-dimethoxy-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?
3,4-dimethoxy-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 399.43 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-(5-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 16851755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).