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

C23H17ClN2OS — CID 43946429

IUPACN-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-1-ylacetamide
SMILESC#CCn1/c(=N/C(=O)Cc2cccc3ccccc23)sc2ccc(Cl)c(C)c21
InChIInChI=1S/C23H17ClN2OS/c1-3-13-26-22-15(2)19(24)11-12-20(22)28-23(26)25-21(27)14-17-9-6-8-16-7-4-5-10-18(16)17/h1,4-12H,13-14H2,2H3/b25-23-
InChIKeyOCPRWVPEADRQSS-BZZOAKBMSA-N
MW404.92 g/mol
LogP5.12
Rot. Bonds3

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

N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-1-ylacetamide (PubChem CID 43946429) has the molecular formula C23H17ClN2OS and a molecular weight of 404.92 g/mol. Its IUPAC name is N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-1-ylacetamide.

Molecular Properties

Compound NameN-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-1-ylacetamide
PubChem CID43946429
Molecular FormulaC23H17ClN2OS
Molecular Weight404.92 g/mol
Exact Mass404.08
IUPAC NameN-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-1-ylacetamide
SMILESC#CCn1/c(=N/C(=O)Cc2cccc3ccccc23)sc2ccc(Cl)c(C)c21
InChIInChI=1S/C23H17ClN2OS/c1-3-13-26-22-15(2)19(24)11-12-20(22)28-23(26)25-21(27)14-17-9-6-8-16-7-4-5-10-18(16)17/h1,4-12H,13-14H2,2H3/b25-23-
InChIKeyOCPRWVPEADRQSS-BZZOAKBMSA-N
XLogP5.12
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.92
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-3-phenylsulfanylpropanamide
CID 40886250
N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-1-ylacetamide
CID 4526142
2-naphthalen-1-yl-N-(3-prop-2-ynylbenzo[g][1,3]benzothiazol-2-ylidene)acetamide
CID 43946435
N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-1-ylacetamide
CID 4247564
5-chloro-N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
CID 40885863
ethyl 2-(2-naphthalen-1-ylacetyl)imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 3400502
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
N-(4,5-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-methylpropanamide
CID 43946377
N-[3-(2-methoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-2-naphthalen-1-ylacetamide
CID 40888534
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)-2-naphthalen-1-ylacetamide?
The IUPAC name of N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-1-ylacetamide (CID 43946429) is N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-1-ylacetamide.
What is the SMILES notation for N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-1-ylacetamide?
The canonical SMILES for N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-1-ylacetamide is C#CCn1/c(=N/C(=O)Cc2cccc3ccccc23)sc2ccc(Cl)c(C)c21.
What is the InChIKey of N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-1-ylacetamide?
The InChIKey is OCPRWVPEADRQSS-BZZOAKBMSA-N. The full InChI is InChI=1S/C23H17ClN2OS/c1-3-13-26-22-15(2)19(24)11-12-20(22)28-23(26)25-21(27)14-17-9-6-8-16-7-4-5-10-18(16)17/h1,4-12H,13-14H2,2H3/b25-23-.
What are the key properties of N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-1-ylacetamide?
N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-1-ylacetamide has a molecular weight of 404.92 g/mol, XLogP of 5.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 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)-2-naphthalen-1-ylacetamide is sourced from PubChem (CID 43946429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).