N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)-4-pentoxybenzamide

C21H21N3O2S2 — CID 5169645

IUPACN-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)-4-pentoxybenzamide
SMILESCCCCCOc1ccc(C(=O)Nc2nc3ccc4sc(C)nc4c3s2)cc1
InChIInChI=1S/C21H21N3O2S2/c1-3-4-5-12-26-15-8-6-14(7-9-15)20(25)24-21-23-16-10-11-17-18(19(16)28-21)22-13(2)27-17/h6-11H,3-5,12H2,1-2H3,(H,23,24,25)
InChIKeyOQDVLTCTXIONBK-UHFFFAOYSA-N
MW411.55 g/mol
LogP6.04
Rot. Bonds7

About N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)-4-pentoxybenzamide

N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)-4-pentoxybenzamide (PubChem CID 5169645) has the molecular formula C21H21N3O2S2 and a molecular weight of 411.55 g/mol. Its IUPAC name is N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)-4-pentoxybenzamide.

Molecular Properties

Compound NameN-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)-4-pentoxybenzamide
PubChem CID5169645
Molecular FormulaC21H21N3O2S2
Molecular Weight411.55 g/mol
Exact Mass411.11
IUPAC NameN-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)-4-pentoxybenzamide
SMILESCCCCCOc1ccc(C(=O)Nc2nc3ccc4sc(C)nc4c3s2)cc1
InChIInChI=1S/C21H21N3O2S2/c1-3-4-5-12-26-15-8-6-14(7-9-15)20(25)24-21-23-16-10-11-17-18(19(16)28-21)22-13(2)27-17/h6-11H,3-5,12H2,1-2H3,(H,23,24,25)
InChIKeyOQDVLTCTXIONBK-UHFFFAOYSA-N
XLogP6.04
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.55
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)-4-pentoxybenzamide?
The IUPAC name of N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)-4-pentoxybenzamide (CID 5169645) is N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)-4-pentoxybenzamide.
What is the SMILES notation for N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)-4-pentoxybenzamide?
The canonical SMILES for N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)-4-pentoxybenzamide is CCCCCOc1ccc(C(=O)Nc2nc3ccc4sc(C)nc4c3s2)cc1.
What is the InChIKey of N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)-4-pentoxybenzamide?
The InChIKey is OQDVLTCTXIONBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S2/c1-3-4-5-12-26-15-8-6-14(7-9-15)20(25)24-21-23-16-10-11-17-18(19(16)28-21)22-13(2)27-17/h6-11H,3-5,12H2,1-2H3,(H,23,24,25).
What are the key properties of N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)-4-pentoxybenzamide?
N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)-4-pentoxybenzamide has a molecular weight of 411.55 g/mol, XLogP of 6.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)-4-pentoxybenzamide is sourced from PubChem (CID 5169645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).