N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-phenylsulfanylbutanamide

C20H21ClN2O2S2 — CID 25406021

IUPACN-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-phenylsulfanylbutanamide
SMILESCOCCn1/c(=N/C(=O)CCCSc2ccccc2)sc2cc(Cl)ccc21
InChIInChI=1S/C20H21ClN2O2S2/c1-25-12-11-23-17-10-9-15(21)14-18(17)27-20(23)22-19(24)8-5-13-26-16-6-3-2-4-7-16/h2-4,6-7,9-10,14H,5,8,11-13H2,1H3/b22-20-
InChIKeyOMTRWOUUQLMEAM-XDOYNYLZSA-N
MW420.99 g/mol
LogP5.00
Rot. Bonds8

About N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-phenylsulfanylbutanamide

N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-phenylsulfanylbutanamide (PubChem CID 25406021) has the molecular formula C20H21ClN2O2S2 and a molecular weight of 420.99 g/mol. Its IUPAC name is N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-phenylsulfanylbutanamide.

Molecular Properties

Compound NameN-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-phenylsulfanylbutanamide
PubChem CID25406021
Molecular FormulaC20H21ClN2O2S2
Molecular Weight420.99 g/mol
Exact Mass420.07
IUPAC NameN-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-phenylsulfanylbutanamide
SMILESCOCCn1/c(=N/C(=O)CCCSc2ccccc2)sc2cc(Cl)ccc21
InChIInChI=1S/C20H21ClN2O2S2/c1-25-12-11-23-17-10-9-15(21)14-18(17)27-20(23)22-19(24)8-5-13-26-16-6-3-2-4-7-16/h2-4,6-7,9-10,14H,5,8,11-13H2,1H3/b22-20-
InChIKeyOMTRWOUUQLMEAM-XDOYNYLZSA-N
XLogP5.00
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.99
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfanylbutanamide
CID 41086225
N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfanylbutanamide
CID 30680274
N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]propanamide
CID 3618878
N-[4,6-difluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-phenylsulfanylbutanamide
CID 25406071
3-(4-chlorophenyl)sulfanyl-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]propanamide
CID 41102103
4-benzylsulfanyl-N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]butanamide
CID 42523593
methyl 2-[6-chloro-2-[4-(4-fluorophenyl)sulfanylbutanoylimino]-1,3-benzothiazol-3-yl]acetate
CID 25406532
4-benzylsulfanyl-N-[3-(2-methoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]butanamide
CID 42523658
N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2,2-dimethylpropanamide
CID 3624208
methyl 3-(2-methoxy-2-oxoethyl)-2-(4-phenylsulfanylbutanoylimino)-1,3-benzothiazole-6-carboxylate
CID 25406075
N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-naphthalen-1-ylacetamide
CID 3597232
methyl 2-[6-fluoro-2-(4-phenylsulfanylbutanoylimino)-1,3-benzothiazol-3-yl]acetate
CID 25406084

Frequently Asked Questions

What is the IUPAC name of N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-phenylsulfanylbutanamide?
The IUPAC name of N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-phenylsulfanylbutanamide (CID 25406021) is N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-phenylsulfanylbutanamide.
What is the SMILES notation for N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-phenylsulfanylbutanamide?
The canonical SMILES for N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-phenylsulfanylbutanamide is COCCn1/c(=N/C(=O)CCCSc2ccccc2)sc2cc(Cl)ccc21.
What is the InChIKey of N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-phenylsulfanylbutanamide?
The InChIKey is OMTRWOUUQLMEAM-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H21ClN2O2S2/c1-25-12-11-23-17-10-9-15(21)14-18(17)27-20(23)22-19(24)8-5-13-26-16-6-3-2-4-7-16/h2-4,6-7,9-10,14H,5,8,11-13H2,1H3/b22-20-.
What are the key properties of N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-phenylsulfanylbutanamide?
N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-phenylsulfanylbutanamide has a molecular weight of 420.99 g/mol, XLogP of 5.00, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-phenylsulfanylbutanamide is sourced from PubChem (CID 25406021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).