N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-1-ylacetamide

C23H18N2O3S2 — CID 4526142

IUPACN-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-1-ylacetamide
SMILESC#CCn1/c(=N/C(=O)Cc2cccc3ccccc23)sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C23H18N2O3S2/c1-3-13-25-20-12-11-18(30(2,27)28)15-21(20)29-23(25)24-22(26)14-17-9-6-8-16-7-4-5-10-19(16)17/h1,4-12,15H,13-14H2,2H3/b24-23-
InChIKeyYPOWZJADKPGFMK-VHXPQNKSSA-N
MW434.54 g/mol
LogP3.56
Rot. Bonds4

About N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-1-ylacetamide

N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-1-ylacetamide (PubChem CID 4526142) has the molecular formula C23H18N2O3S2 and a molecular weight of 434.54 g/mol. Its IUPAC name is N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-1-ylacetamide.

Molecular Properties

Compound NameN-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-1-ylacetamide
PubChem CID4526142
Molecular FormulaC23H18N2O3S2
Molecular Weight434.54 g/mol
Exact Mass434.08
IUPAC NameN-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-1-ylacetamide
SMILESC#CCn1/c(=N/C(=O)Cc2cccc3ccccc23)sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C23H18N2O3S2/c1-3-13-25-20-12-11-18(30(2,27)28)15-21(20)29-23(25)24-22(26)14-17-9-6-8-16-7-4-5-10-19(16)17/h1,4-12,15H,13-14H2,2H3/b24-23-
InChIKeyYPOWZJADKPGFMK-VHXPQNKSSA-N
XLogP3.56
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-1-ylacetamide
CID 4247564
2-(3-methylphenyl)-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43945305
ethyl 2-(2-naphthalen-1-ylacetyl)imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 3400502
2-naphthalen-1-yl-N-(3-prop-2-ynylbenzo[g][1,3]benzothiazol-2-ylidene)acetamide
CID 43946435
N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-1-ylacetamide
CID 43946429
3-fluoro-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3522194
3,4,5-trimethoxy-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4056108
N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-2-thiophen-2-ylacetamide
CID 41340064
N-(6-bromo-3-propyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-1-ylacetamide
CID 43984800
2-(2,5-dimethylphenyl)-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
CID 41342685
ethyl 2-[6-methylsulfonyl-2-(2-naphthalen-2-ylacetyl)imino-1,3-benzothiazol-3-yl]acetate
CID 16849582
N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-pentoxybenzamide
CID 3614888

Frequently Asked Questions

What is the IUPAC name of N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-1-ylacetamide?
The IUPAC name of N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-1-ylacetamide (CID 4526142) is N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-1-ylacetamide.
What is the SMILES notation for N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-1-ylacetamide?
The canonical SMILES for N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-1-ylacetamide is C#CCn1/c(=N/C(=O)Cc2cccc3ccccc23)sc2cc(S(C)(=O)=O)ccc21.
What is the InChIKey of N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-1-ylacetamide?
The InChIKey is YPOWZJADKPGFMK-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H18N2O3S2/c1-3-13-25-20-12-11-18(30(2,27)28)15-21(20)29-23(25)24-22(26)14-17-9-6-8-16-7-4-5-10-19(16)17/h1,4-12,15H,13-14H2,2H3/b24-23-.
What are the key properties of N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-1-ylacetamide?
N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-1-ylacetamide has a molecular weight of 434.54 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-1-ylacetamide is sourced from PubChem (CID 4526142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).