N-(6-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfanylpropanamide

C20H21ClN2OS2 — CID 121037988

IUPACN-(6-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfanylpropanamide
SMILESCCn1/c(=N/C(=O)CCSc2ccc(C)cc2)sc2cc(Cl)cc(C)c21
InChIInChI=1S/C20H21ClN2OS2/c1-4-23-19-14(3)11-15(21)12-17(19)26-20(23)22-18(24)9-10-25-16-7-5-13(2)6-8-16/h5-8,11-12H,4,9-10H2,1-3H3/b22-20-
InChIKeyUTUYKFJCXCSFBM-XDOYNYLZSA-N
MW404.99 g/mol
LogP5.60
Rot. Bonds5

About N-(6-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfanylpropanamide

N-(6-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfanylpropanamide (PubChem CID 121037988) has the molecular formula C20H21ClN2OS2 and a molecular weight of 404.99 g/mol. Its IUPAC name is N-(6-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-(6-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfanylpropanamide
PubChem CID121037988
Molecular FormulaC20H21ClN2OS2
Molecular Weight404.99 g/mol
Exact Mass404.08
IUPAC NameN-(6-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfanylpropanamide
SMILESCCn1/c(=N/C(=O)CCSc2ccc(C)cc2)sc2cc(Cl)cc(C)c21
InChIInChI=1S/C20H21ClN2OS2/c1-4-23-19-14(3)11-15(21)12-17(19)26-20(23)22-18(24)9-10-25-16-7-5-13(2)6-8-16/h5-8,11-12H,4,9-10H2,1-3H3/b22-20-
InChIKeyUTUYKFJCXCSFBM-XDOYNYLZSA-N
XLogP5.60
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.99
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(6-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-3-(4-fluorophenyl)sulfanylpropanamide
CID 40951779
3-(4-methylphenyl)sulfanyl-N-(6-methyl-3-propyl-1,3-benzothiazol-2-ylidene)propanamide
CID 43984056
3-(4-methylphenyl)sulfanyl-N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)propanamide
CID 40951729
N-(4,6-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-phenylsulfanylpropanamide
CID 43944664
N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfanylpropanamide
CID 40951723
2-(4-chlorophenyl)sulfanyl-N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43979774
methyl 2-[5,6-dimethyl-2-[3-(4-methylphenyl)sulfanylpropanoylimino]-1,3-benzothiazol-3-yl]acetate
CID 41102436
3-(4-chlorophenyl)sulfanyl-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]propanamide
CID 41102103
N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfanylbutanamide
CID 30680274
N-[6-ethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methylphenyl)sulfanylpropanamide
CID 30680409
N-(6-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)-2-fluorobenzamide
CID 40885354
N-(6-chloro-3-propyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)sulfanylacetamide
CID 43984700

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfanylpropanamide?
The IUPAC name of N-(6-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfanylpropanamide (CID 121037988) is N-(6-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfanylpropanamide.
What is the SMILES notation for N-(6-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfanylpropanamide?
The canonical SMILES for N-(6-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfanylpropanamide is CCn1/c(=N/C(=O)CCSc2ccc(C)cc2)sc2cc(Cl)cc(C)c21.
What is the InChIKey of N-(6-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfanylpropanamide?
The InChIKey is UTUYKFJCXCSFBM-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H21ClN2OS2/c1-4-23-19-14(3)11-15(21)12-17(19)26-20(23)22-18(24)9-10-25-16-7-5-13(2)6-8-16/h5-8,11-12H,4,9-10H2,1-3H3/b22-20-.
What are the key properties of N-(6-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfanylpropanamide?
N-(6-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfanylpropanamide has a molecular weight of 404.99 g/mol, XLogP of 5.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfanylpropanamide is sourced from PubChem (CID 121037988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).