4,5-dimethoxy-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)-2-nitrobenzamide

C18H14N4O5S3 — CID 90601795

IUPAC4,5-dimethoxy-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)-2-nitrobenzamide
SMILESCOc1cc(C(=O)Nc2nc3ccc4nc(SC)sc4c3s2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C18H14N4O5S3/c1-26-12-6-8(11(22(24)25)7-13(12)27-2)16(23)21-17-19-9-4-5-10-15(14(9)29-17)30-18(20-10)28-3/h4-7H,1-3H3,(H,19,21,23)
InChIKeyOFFUMEBGUMZKMK-UHFFFAOYSA-N
MW462.53 g/mol
LogP4.81
Rot. Bonds6

About 4,5-dimethoxy-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)-2-nitrobenzamide

4,5-dimethoxy-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)-2-nitrobenzamide (PubChem CID 90601795) has the molecular formula C18H14N4O5S3 and a molecular weight of 462.53 g/mol. Its IUPAC name is 4,5-dimethoxy-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)-2-nitrobenzamide.

Molecular Properties

Compound Name4,5-dimethoxy-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)-2-nitrobenzamide
PubChem CID90601795
Molecular FormulaC18H14N4O5S3
Molecular Weight462.53 g/mol
Exact Mass462.01
IUPAC Name4,5-dimethoxy-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)-2-nitrobenzamide
SMILESCOc1cc(C(=O)Nc2nc3ccc4nc(SC)sc4c3s2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C18H14N4O5S3/c1-26-12-6-8(11(22(24)25)7-13(12)27-2)16(23)21-17-19-9-4-5-10-15(14(9)29-17)30-18(20-10)28-3/h4-7H,1-3H3,(H,19,21,23)
InChIKeyOFFUMEBGUMZKMK-UHFFFAOYSA-N
XLogP4.81
TPSA116.48 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4,5-dimethoxy-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)-2-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

4,5-dimethoxy-2-nitro-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 3364584
5-chloro-2-methoxy-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)benzamide
CID 90601782
3-methoxy-1-methyl-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)pyrazole-4-carboxamide
CID 45497408
4-ethoxy-N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-methoxy-2-nitrobenzamide
CID 8928038
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4,5-dimethoxy-2-nitrobenzamide
CID 43989050
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4,5-dimethoxy-2-nitrobenzamide
CID 42146077
N-(6-acetamido-1,3-benzothiazol-2-yl)-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
CID 55513732
2-fluoro-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)benzamide
CID 5159938
(Z)-3-(3,4-dimethoxyphenyl)-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)prop-2-enamide
CID 90601785
N-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)-4,5-dimethoxy-2-nitrobenzamide
CID 90543648
4-(difluoromethoxy)-N-(6-ethyl-1,3-benzothiazol-2-yl)-5-methoxy-2-nitrobenzamide
CID 24572776
2-(2-methoxy-5-methylphenyl)-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)acetamide
CID 16912108

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)-2-nitrobenzamide?
The IUPAC name of 4,5-dimethoxy-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)-2-nitrobenzamide (CID 90601795) is 4,5-dimethoxy-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)-2-nitrobenzamide.
What is the SMILES notation for 4,5-dimethoxy-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)-2-nitrobenzamide?
The canonical SMILES for 4,5-dimethoxy-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)-2-nitrobenzamide is COc1cc(C(=O)Nc2nc3ccc4nc(SC)sc4c3s2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 4,5-dimethoxy-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)-2-nitrobenzamide?
The InChIKey is OFFUMEBGUMZKMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O5S3/c1-26-12-6-8(11(22(24)25)7-13(12)27-2)16(23)21-17-19-9-4-5-10-15(14(9)29-17)30-18(20-10)28-3/h4-7H,1-3H3,(H,19,21,23).
What are the key properties of 4,5-dimethoxy-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)-2-nitrobenzamide?
4,5-dimethoxy-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)-2-nitrobenzamide has a molecular weight of 462.53 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)-2-nitrobenzamide is sourced from PubChem (CID 90601795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).