5-methylsulfanyl-2-nitro-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide

C20H19N3O4S2 — CID 27873181

IUPAC5-methylsulfanyl-2-nitro-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide
SMILESCCCOc1ccc(-c2csc(NC(=O)c3cc(SC)ccc3[N+](=O)[O-])n2)cc1
InChIInChI=1S/C20H19N3O4S2/c1-3-10-27-14-6-4-13(5-7-14)17-12-29-20(21-17)22-19(24)16-11-15(28-2)8-9-18(16)23(25)26/h4-9,11-12H,3,10H2,1-2H3,(H,21,22,24)
InChIKeyHEFSZEVWUCWADI-UHFFFAOYSA-N
MW429.52 g/mol
LogP5.48
Rot. Bonds8

About 5-methylsulfanyl-2-nitro-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide

5-methylsulfanyl-2-nitro-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide (PubChem CID 27873181) has the molecular formula C20H19N3O4S2 and a molecular weight of 429.52 g/mol. Its IUPAC name is 5-methylsulfanyl-2-nitro-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name5-methylsulfanyl-2-nitro-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide
PubChem CID27873181
Molecular FormulaC20H19N3O4S2
Molecular Weight429.52 g/mol
Exact Mass429.08
IUPAC Name5-methylsulfanyl-2-nitro-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide
SMILESCCCOc1ccc(-c2csc(NC(=O)c3cc(SC)ccc3[N+](=O)[O-])n2)cc1
InChIInChI=1S/C20H19N3O4S2/c1-3-10-27-14-6-4-13(5-7-14)17-12-29-20(21-17)22-19(24)16-11-15(28-2)8-9-18(16)23(25)26/h4-9,11-12H,3,10H2,1-2H3,(H,21,22,24)
InChIKeyHEFSZEVWUCWADI-UHFFFAOYSA-N
XLogP5.48
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.52
LogP ≤ 55.48
H-Bond Donors ≤ 51
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

5-methoxy-4-(2-methoxyethoxy)-N-[4-(4-methylsulfanylphenyl)-1,3-thiazol-2-yl]-2-nitrobenzamide
CID 55466944
2-methoxy-5-nitro-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 9047093
N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-2-methyl-3-nitrobenzamide
CID 19197460
5-methoxy-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-2-nitrobenzamide
CID 47846073
2,3,4,5-tetrafluoro-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 16550455
2,4-difluoro-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 8918311
4-ethylsulfanyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 41044361
2,5-dimethyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 4591779
N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-4-nitrobenzamide
CID 19177611
N-(6-ethoxy-1,3-benzothiazol-2-yl)-5-methylsulfanyl-2-nitrobenzamide
CID 35997013
2,3-dichloro-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 16550460
N-[2-(4-methylphenoxy)ethyl]-5-methylsulfanyl-2-nitrobenzamide
CID 27007939

Frequently Asked Questions

What is the IUPAC name of 5-methylsulfanyl-2-nitro-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 5-methylsulfanyl-2-nitro-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide (CID 27873181) is 5-methylsulfanyl-2-nitro-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 5-methylsulfanyl-2-nitro-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 5-methylsulfanyl-2-nitro-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide is CCCOc1ccc(-c2csc(NC(=O)c3cc(SC)ccc3[N+](=O)[O-])n2)cc1.
What is the InChIKey of 5-methylsulfanyl-2-nitro-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide?
The InChIKey is HEFSZEVWUCWADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4S2/c1-3-10-27-14-6-4-13(5-7-14)17-12-29-20(21-17)22-19(24)16-11-15(28-2)8-9-18(16)23(25)26/h4-9,11-12H,3,10H2,1-2H3,(H,21,22,24).
What are the key properties of 5-methylsulfanyl-2-nitro-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide?
5-methylsulfanyl-2-nitro-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide has a molecular weight of 429.52 g/mol, XLogP of 5.48, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfanyl-2-nitro-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 27873181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).