N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-phenylsulfanylpropanamide

C20H17ClN2OS2 — CID 40886250

IUPACN-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-phenylsulfanylpropanamide
SMILESC#CCn1/c(=N/C(=O)CCSc2ccccc2)sc2ccc(Cl)c(C)c21
InChIInChI=1S/C20H17ClN2OS2/c1-3-12-23-19-14(2)16(21)9-10-17(19)26-20(23)22-18(24)11-13-25-15-7-5-4-6-8-15/h1,4-10H,11-13H2,2H3/b22-20-
InChIKeyOEUYMZXEFHCROE-XDOYNYLZSA-N
MW400.96 g/mol
LogP4.91
Rot. Bonds5

About N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-phenylsulfanylpropanamide

N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-phenylsulfanylpropanamide (PubChem CID 40886250) has the molecular formula C20H17ClN2OS2 and a molecular weight of 400.96 g/mol. Its IUPAC name is N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-phenylsulfanylpropanamide.

Molecular Properties

Compound NameN-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-phenylsulfanylpropanamide
PubChem CID40886250
Molecular FormulaC20H17ClN2OS2
Molecular Weight400.96 g/mol
Exact Mass400.05
IUPAC NameN-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-phenylsulfanylpropanamide
SMILESC#CCn1/c(=N/C(=O)CCSc2ccccc2)sc2ccc(Cl)c(C)c21
InChIInChI=1S/C20H17ClN2OS2/c1-3-12-23-19-14(2)16(21)9-10-17(19)26-20(23)22-18(24)11-13-25-15-7-5-4-6-8-15/h1,4-10H,11-13H2,2H3/b22-20-
InChIKeyOEUYMZXEFHCROE-XDOYNYLZSA-N
XLogP4.91
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.96
LogP ≤ 54.91
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

N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide
CID 7152833
N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-1-ylacetamide
CID 43946429
5-chloro-N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
CID 40885863
N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-phenylsulfanylbutanamide
CID 41085959
3-(benzenesulfonyl)-N-(5-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)propanamide
CID 42387864
N-(5-chloro-4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-phenoxypropanamide
CID 43944046
N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-5-nitrofuran-2-carboxamide
CID 7152811
N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(2,5-dioxopyrrolidin-1-yl)benzamide
CID 43946169
3-(4-methylphenyl)sulfanyl-N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)propanamide
CID 40951729
2-(4-chlorophenyl)sulfanyl-N-(5,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
CID 41016368
N-(4,6-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-phenylsulfanylpropanamide
CID 43944664
N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,4-dimethoxybenzamide
CID 40885790

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-phenylsulfanylpropanamide?
The IUPAC name of N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-phenylsulfanylpropanamide (CID 40886250) is N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-phenylsulfanylpropanamide.
What is the SMILES notation for N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-phenylsulfanylpropanamide?
The canonical SMILES for N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-phenylsulfanylpropanamide is C#CCn1/c(=N/C(=O)CCSc2ccccc2)sc2ccc(Cl)c(C)c21.
What is the InChIKey of N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-phenylsulfanylpropanamide?
The InChIKey is OEUYMZXEFHCROE-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H17ClN2OS2/c1-3-12-23-19-14(2)16(21)9-10-17(19)26-20(23)22-18(24)11-13-25-15-7-5-4-6-8-15/h1,4-10H,11-13H2,2H3/b22-20-.
What are the key properties of N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-phenylsulfanylpropanamide?
N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-phenylsulfanylpropanamide has a molecular weight of 400.96 g/mol, XLogP of 4.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-phenylsulfanylpropanamide is sourced from PubChem (CID 40886250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).