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Chemical ID: 3937786
Chemical ID:
3937786
Name [?]:
ethyl 2-[2-[2-[(8,9-dimethyl-2-oxo-7-thia-3,5-diazabicyclo[4.3.0]nona-4,8,10-trien-4-yl)sulfanyl]acetyl]aminothiazol-4-yl]acetate
SMILES [?]:
CCOC(=O)Cc1csc(n1)NC(=O)CSc2[nH]c(=O)c3c(c(sc3n2)C)C
InChi [?]:
InChI=1/C17H18N4O4S3/c1-4-25-12(23)5-10-6-26-16(18-10)19-11(22)7-27-17-20-14(24)13-8(2)9(3)28-15(13)21-17/h6H,4-5,7H2,1-3H3,(H,18,19,22)(H,20,21,24)
InChi Info:
AuxInfo=1/1/N:1,28,27,2,6,8,15,22,23,7,13,4,21,19,25,10,17,11,12,18,26,14,5,20,3,9,16,24/rA:28nCCOCOCCCSCNNCOCSCNCOCCCSCNCC/rB:s1;s2;s3;d4;s4;s6;d7;s8;s9;s7d10;s10;s12;d13;s13;s15;s16;s17;s18;d19;s19;s21;d22;s23;d21s24;d17s25;s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H18N4O4S3 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.5886 |
Area: | 661.916 |
Solvation: | -4.95934 |
Coulombic: | -68.5752 |
Bond Count [?]
All: | 30 |
Single: | 22 |
Double: | 8 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 438.547 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 0.33 |
LogP (Chemaxon): | 3.17 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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