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Chemical ID: 6275158
Chemical ID:
6275158
Name [?]:
N-(3-allyl-6-methoxy-benzothiazol-2-ylidene)-2-oxo-chromene-3-carboxamide
SMILES [?]:
COc1ccc2c(c1)sc(=NC(=O)c3cc4ccccc4oc3=O)n2CC=C
InChi [?]:
InChI=1/C21H16N2O4S/c1-3-10-23-16-9-8-14(26-2)12-18(16)28-21(23)22-19(24)15-11-13-6-4-5-7-17(13)27-20(15)25/h3-9,11-12H,1,10H2,2H3
InChi Info:
AuxInfo=1/0/N:28,1,27,18,19,17,20,4,5,26,15,8,16,3,14,6,21,7,12,23,10,11,25,13,24,2,22,9/rA:28nCOCCCCCCSCNCOCCCCCCCCOCONCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;w10;s11;d12;s12;d14;s15;s16;d17;s18;d19;d16s20;s21;s14s22;d23;s6s10;s25;s26;d27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H16N2O4S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.92929 |
Area: | 593.043 |
Solvation: | -4.89679 |
Coulombic: | -50.4711 |
Bond Count [?]
All: | 31 |
Single: | 20 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 392.429 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.05 |
LogP (Chemaxon): | 5.18 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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