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Chemical ID: 6163443
Chemical ID:
6163443
Name [?]:
methyl 8-cinnamylidene-2-(4-isopropylphenyl)-4-methyl-9-oxo-7-thia-1,5-diazabicyclo[4.3.0]nona-3,5-diene-3-carboxylate
SMILES [?]:
CC1=C(C(n2c(=O)c(=CC=Cc3ccccc3)sc2=N1)c4ccc(cc4)C(C)C)C(=O)OC
InChi [?]:
InChI=1/C27H26N2O3S/c1-17(2)20-13-15-21(16-14-20)24-23(26(31)32-4)18(3)28-27-29(24)25(30)22(33-27)12-8-11-19-9-6-5-7-10-19/h5-17,24H,1-4H3
InChi Info:
AuxInfo=1/0/N:28,29,1,33,15,14,16,10,13,17,11,9,23,25,22,26,27,2,12,24,21,8,3,4,6,30,19,20,5,7,31,32,18/E:(1,2)(6,7)(9,10)(13,14)(15,16)/rA:33cCCCCNCOCCCCCCCCCCSCNCCCCCCCCCCOOC/rB:s1;d2;s3;s4;s5;d6;s6;w8;s9;w10;s11;s12;d13;s14;d15;d12s16;s8;s5s18;s2d19;s4;s21;d22;s23;d24;d21s25;s24;s27;s27;s3;d30;s30;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H26N2O3S |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 14.3707 |
Area: | 679.254 |
Solvation: | -2.61066 |
Coulombic: | -47.0675 |
Bond Count [?]
All: | 36 |
Single: | 24 |
Double: | 12 |
Rotors: | 6 |
Chiral: | 2 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 458.573 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.12 |
LogP (Chemaxon): | 5.6 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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