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Chemical ID: 6276522
Chemical ID:
6276522
Name [?]:
N-(6-methylsulfonyl-3-prop-2-ynyl-benzothiazol-2-ylidene)-2-(1-naphthyl)acetamide
SMILES [?]:
CS(=O)(=O)c1ccc2c(c1)sc(=NC(=O)Cc3cccc4c3cccc4)n2CC#C
InChi [?]:
InChI=1/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
InChi Info:
AuxInfo=1/0/N:30,1,29,25,24,19,26,20,18,23,6,7,28,16,10,21,17,5,22,8,9,14,12,13,27,15,3,4,11,2/E:(27,28)/CRV:30.6/rA:30nCSOOCCCCCCSCNCOCCCCCCCCCCCNCCC/rB:s1;d2;d2;s2;s5;d6;s7;d8;d5s9;s9;s11;w12;s13;d14;s14;s16;s17;d18;s19;d20;d17s21;s22;d23;s24;s21d25;s8s12;s27;s28;t29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H18N2O3S2 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.3392 |
Area: | 645.861 |
Solvation: | -4.80735 |
Coulombic: | -27.7672 |
Bond Count [?]
All: | 33 |
Single: | 20 |
Double: | 12 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 434.533 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.72 |
LogP (Chemaxon): | 4.78 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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