4-ethoxy-N-[(6-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide

C21H22N4O3S2 — CID 4000752

IUPAC4-ethoxy-N-[(6-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2nc3ccc(N4CCOCC4)cc3s2)cc1
InChIInChI=1S/C21H22N4O3S2/c1-2-28-16-6-3-14(4-7-16)19(26)23-20(29)24-21-22-17-8-5-15(13-18(17)30-21)25-9-11-27-12-10-25/h3-8,13H,2,9-12H2,1H3,(H2,22,23,24,26,29)
InChIKeySPZPBHROZPEGEF-UHFFFAOYSA-N
MW442.57 g/mol
LogP3.66
Rot. Bonds5

About 4-ethoxy-N-[(6-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide

4-ethoxy-N-[(6-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide (PubChem CID 4000752) has the molecular formula C21H22N4O3S2 and a molecular weight of 442.57 g/mol. Its IUPAC name is 4-ethoxy-N-[(6-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide.

Molecular Properties

Compound Name4-ethoxy-N-[(6-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
PubChem CID4000752
Molecular FormulaC21H22N4O3S2
Molecular Weight442.57 g/mol
Exact Mass442.11
IUPAC Name4-ethoxy-N-[(6-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2nc3ccc(N4CCOCC4)cc3s2)cc1
InChIInChI=1S/C21H22N4O3S2/c1-2-28-16-6-3-14(4-7-16)19(26)23-20(29)24-21-22-17-8-5-15(13-18(17)30-21)25-9-11-27-12-10-25/h3-8,13H,2,9-12H2,1H3,(H2,22,23,24,26,29)
InChIKeySPZPBHROZPEGEF-UHFFFAOYSA-N
XLogP3.66
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.57
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-morpholin-4-ylbenzamide
CID 146405944
4-fluoro-N-[(6-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 3542044
N-[(6-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamothioyl]-4-propan-2-ylbenzamide
CID 4275001
2-methoxy-N-[(6-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 5213183
2-chloro-N-[(6-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 4685074
5-chloro-2-methoxy-N-[(6-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 3941772
N-(6-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-propan-2-ylbenzamide
CID 40606717
N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]-4-ethoxybenzamide
CID 3340646
N-(6-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-phenylbenzamide
CID 40613052
N-(6-ethoxy-1,3-benzothiazol-2-yl)morpholine-4-carboxamide
CID 115581762
4-ethyl-N-[(6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 1305718
2-chloro-N-(6-morpholin-4-yl-1,3-benzothiazol-2-yl)acetamide
CID 17244599

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[(6-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide?
The IUPAC name of 4-ethoxy-N-[(6-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide (CID 4000752) is 4-ethoxy-N-[(6-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide.
What is the SMILES notation for 4-ethoxy-N-[(6-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide?
The canonical SMILES for 4-ethoxy-N-[(6-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide is CCOc1ccc(C(=O)NC(=S)Nc2nc3ccc(N4CCOCC4)cc3s2)cc1.
What is the InChIKey of 4-ethoxy-N-[(6-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide?
The InChIKey is SPZPBHROZPEGEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S2/c1-2-28-16-6-3-14(4-7-16)19(26)23-20(29)24-21-22-17-8-5-15(13-18(17)30-21)25-9-11-27-12-10-25/h3-8,13H,2,9-12H2,1H3,(H2,22,23,24,26,29).
What are the key properties of 4-ethoxy-N-[(6-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide?
4-ethoxy-N-[(6-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide has a molecular weight of 442.57 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[(6-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide is sourced from PubChem (CID 4000752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).