2-(4-chlorophenyl)sulfanyl-N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)acetamide

C19H19ClN2OS2 — CID 43979774

IUPAC2-(4-chlorophenyl)sulfanyl-N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)acetamide
SMILESCCn1/c(=N/C(=O)CSc2ccc(Cl)cc2)sc2cc(C)c(C)cc21
InChIInChI=1S/C19H19ClN2OS2/c1-4-22-16-9-12(2)13(3)10-17(16)25-19(22)21-18(23)11-24-15-7-5-14(20)6-8-15/h5-10H,4,11H2,1-3H3/b21-19-
InChIKeyHTBUZFMGQMOZHK-VZCXRCSSSA-N
MW390.96 g/mol
LogP5.21
Rot. Bonds4

About 2-(4-chlorophenyl)sulfanyl-N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)acetamide

2-(4-chlorophenyl)sulfanyl-N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)acetamide (PubChem CID 43979774) has the molecular formula C19H19ClN2OS2 and a molecular weight of 390.96 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)acetamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)acetamide
PubChem CID43979774
Molecular FormulaC19H19ClN2OS2
Molecular Weight390.96 g/mol
Exact Mass390.06
IUPAC Name2-(4-chlorophenyl)sulfanyl-N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)acetamide
SMILESCCn1/c(=N/C(=O)CSc2ccc(Cl)cc2)sc2cc(C)c(C)cc21
InChIInChI=1S/C19H19ClN2OS2/c1-4-22-16-9-12(2)13(3)10-17(16)25-19(22)21-18(23)11-24-15-7-5-14(20)6-8-15/h5-10H,4,11H2,1-3H3/b21-19-
InChIKeyHTBUZFMGQMOZHK-VZCXRCSSSA-N
XLogP5.21
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.96
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[2-[2-(4-chlorophenyl)sulfanylacetyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 41102535
2-(4-chlorophenyl)sulfanyl-N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
CID 41016368
2-(4-chlorophenyl)sulfanyl-N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)acetamide
CID 16850924
3-(4-chlorophenyl)sulfanyl-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]propanamide
CID 41102103
3-(4-chlorophenyl)sulfonyl-N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)propanamide
CID 41048019
N-(6-chloro-3-propyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)sulfanylacetamide
CID 43984700
methyl 2-[5,6-dimethyl-2-(2-phenylsulfanylacetyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40697712
3-chloro-N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41047892
4-(4-chlorophenyl)sulfanyl-N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)butanamide
CID 16850948
N-(6-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfanylpropanamide
CID 121037988
2-(4-chlorophenoxy)-N-(3-ethyl-5,6-dimethoxy-1,3-benzothiazol-2-ylidene)acetamide
CID 40508911
methyl 2-[5,6-dimethyl-2-[3-(4-methylphenyl)sulfanylpropanoylimino]-1,3-benzothiazol-3-yl]acetate
CID 41102436

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)acetamide?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)acetamide (CID 43979774) is 2-(4-chlorophenyl)sulfanyl-N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)acetamide.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)acetamide?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)acetamide is CCn1/c(=N/C(=O)CSc2ccc(Cl)cc2)sc2cc(C)c(C)cc21.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)acetamide?
The InChIKey is HTBUZFMGQMOZHK-VZCXRCSSSA-N. The full InChI is InChI=1S/C19H19ClN2OS2/c1-4-22-16-9-12(2)13(3)10-17(16)25-19(22)21-18(23)11-24-15-7-5-14(20)6-8-15/h5-10H,4,11H2,1-3H3/b21-19-.
What are the key properties of 2-(4-chlorophenyl)sulfanyl-N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)acetamide?
2-(4-chlorophenyl)sulfanyl-N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)acetamide has a molecular weight of 390.96 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)acetamide is sourced from PubChem (CID 43979774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).