Chemical ID: 3937786

CCOC(=O)Cc1csc(n1)NC(=O)CSc2[nH]c(=O)c3c(c(sc3n2)C)C
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

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Descriptor Annotations

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