N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-3-(4-methoxyphenyl)sulfanylpropanamide

C23H28N2O3S2 — CID 25408250

IUPACN-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-3-(4-methoxyphenyl)sulfanylpropanamide
SMILESCCOCCn1/c(=N/C(=O)CCSc2ccc(OC)cc2)sc2c(C)cc(C)cc21
InChIInChI=1S/C23H28N2O3S2/c1-5-28-12-11-25-20-15-16(2)14-17(3)22(20)30-23(25)24-21(26)10-13-29-19-8-6-18(27-4)7-9-19/h6-9,14-15H,5,10-13H2,1-4H3/b24-23-
InChIKeySYOTWEBHXSLUNO-VHXPQNKSSA-N
MW444.62 g/mol
LogP4.97
Rot. Bonds9

About N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-3-(4-methoxyphenyl)sulfanylpropanamide

N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-3-(4-methoxyphenyl)sulfanylpropanamide (PubChem CID 25408250) has the molecular formula C23H28N2O3S2 and a molecular weight of 444.62 g/mol. Its IUPAC name is N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-3-(4-methoxyphenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-3-(4-methoxyphenyl)sulfanylpropanamide
PubChem CID25408250
Molecular FormulaC23H28N2O3S2
Molecular Weight444.62 g/mol
Exact Mass444.15
IUPAC NameN-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-3-(4-methoxyphenyl)sulfanylpropanamide
SMILESCCOCCn1/c(=N/C(=O)CCSc2ccc(OC)cc2)sc2c(C)cc(C)cc21
InChIInChI=1S/C23H28N2O3S2/c1-5-28-12-11-25-20-15-16(2)14-17(3)22(20)30-23(25)24-21(26)10-13-29-19-8-6-18(27-4)7-9-19/h6-9,14-15H,5,10-13H2,1-4H3/b24-23-
InChIKeySYOTWEBHXSLUNO-VHXPQNKSSA-N
XLogP4.97
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.62
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenoxy)-N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]acetamide
CID 41202829
3-(4-chlorophenyl)sulfanyl-N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]propanamide
CID 30680578
N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-2,5-dimethoxybenzamide
CID 16848926
N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methoxyphenyl)sulfanylbutanamide
CID 25406356
4-benzylsulfanyl-N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]butanamide
CID 121055339
3-(benzenesulfonyl)-N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]propanamide
CID 42387912
N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-4-propan-2-yloxybenzamide
CID 41203294
N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 42523396
N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methoxyphenyl)sulfanylpropanamide
CID 25318042
3-(4-chlorophenyl)sulfanyl-N-(6-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)propanamide
CID 43984441
ethyl 2-[4,7-dimethoxy-2-[3-(4-methoxyphenyl)sulfanylpropanoylimino]-1,3-benzothiazol-3-yl]acetate
CID 25408242
N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(4-methoxyphenyl)sulfonylacetamide
CID 41126019

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-3-(4-methoxyphenyl)sulfanylpropanamide?
The IUPAC name of N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-3-(4-methoxyphenyl)sulfanylpropanamide (CID 25408250) is N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-3-(4-methoxyphenyl)sulfanylpropanamide.
What is the SMILES notation for N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-3-(4-methoxyphenyl)sulfanylpropanamide?
The canonical SMILES for N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-3-(4-methoxyphenyl)sulfanylpropanamide is CCOCCn1/c(=N/C(=O)CCSc2ccc(OC)cc2)sc2c(C)cc(C)cc21.
What is the InChIKey of N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-3-(4-methoxyphenyl)sulfanylpropanamide?
The InChIKey is SYOTWEBHXSLUNO-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H28N2O3S2/c1-5-28-12-11-25-20-15-16(2)14-17(3)22(20)30-23(25)24-21(26)10-13-29-19-8-6-18(27-4)7-9-19/h6-9,14-15H,5,10-13H2,1-4H3/b24-23-.
What are the key properties of N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-3-(4-methoxyphenyl)sulfanylpropanamide?
N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-3-(4-methoxyphenyl)sulfanylpropanamide has a molecular weight of 444.62 g/mol, XLogP of 4.97, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-3-(4-methoxyphenyl)sulfanylpropanamide is sourced from PubChem (CID 25408250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).