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

C20H17ClN2OS2 — CID 41016368

IUPAC2-(4-chlorophenyl)sulfanyl-N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
SMILESC#CCn1/c(=N/C(=O)CSc2ccc(Cl)cc2)sc2cc(C)c(C)cc21
InChIInChI=1S/C20H17ClN2OS2/c1-4-9-23-17-10-13(2)14(3)11-18(17)26-20(23)22-19(24)12-25-16-7-5-15(21)6-8-16/h1,5-8,10-11H,9,12H2,2-3H3/b22-20-
InChIKeyZDKUOXDBKJWSQG-XDOYNYLZSA-N
MW400.96 g/mol
LogP4.83
Rot. Bonds4

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

2-(4-chlorophenyl)sulfanyl-N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide (PubChem CID 41016368) has the molecular formula C20H17ClN2OS2 and a molecular weight of 400.96 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
PubChem CID41016368
Molecular FormulaC20H17ClN2OS2
Molecular Weight400.96 g/mol
Exact Mass400.05
IUPAC Name2-(4-chlorophenyl)sulfanyl-N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
SMILESC#CCn1/c(=N/C(=O)CSc2ccc(Cl)cc2)sc2cc(C)c(C)cc21
InChIInChI=1S/C20H17ClN2OS2/c1-4-9-23-17-10-13(2)14(3)11-18(17)26-20(23)22-19(24)12-25-16-7-5-15(21)6-8-16/h1,5-8,10-11H,9,12H2,2-3H3/b22-20-
InChIKeyZDKUOXDBKJWSQG-XDOYNYLZSA-N
XLogP4.83
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.96
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)sulfanyl-N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43979774
2-(4-chlorophenyl)sulfanyl-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
CID 16852013
ethyl 2-[2-[2-(4-chlorophenyl)sulfanylacetyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 41102535
3-(4-chlorophenyl)sulfanyl-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]propanamide
CID 41102103
N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-thiophen-2-ylacetamide
CID 41340182
N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,6-difluorobenzamide
CID 41016338
4-acetyl-N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40697736
2-cyclohexyl-N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43945427
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
2-(4-chlorophenyl)sulfanyl-N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)acetamide
CID 16850924
4-benzoyl-N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43980052

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide (CID 41016368) is 2-(4-chlorophenyl)sulfanyl-N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide is C#CCn1/c(=N/C(=O)CSc2ccc(Cl)cc2)sc2cc(C)c(C)cc21.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide?
The InChIKey is ZDKUOXDBKJWSQG-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H17ClN2OS2/c1-4-9-23-17-10-13(2)14(3)11-18(17)26-20(23)22-19(24)12-25-16-7-5-15(21)6-8-16/h1,5-8,10-11H,9,12H2,2-3H3/b22-20-.
What are the key properties of 2-(4-chlorophenyl)sulfanyl-N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide?
2-(4-chlorophenyl)sulfanyl-N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide has a molecular weight of 400.96 g/mol, XLogP of 4.83, 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-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide is sourced from PubChem (CID 41016368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).