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Chemical ID: 5187368
Chemical ID:
5187368
Name [?]:
ethyl 3-[(2-methoxyphenyl)carbamoylmethyl]-9-methyl-2-oxo-7-thia-3,5-diazabicyclo[4.3.0]nona-4,8,10-triene-8-carboxylate
SMILES [?]:
CCOC(=O)c1c(c2c(s1)ncn(c2=O)CC(=O)Nc3ccccc3OC)C
InChi [?]:
InChI=1/C19H19N3O5S/c1-4-27-19(25)16-11(2)15-17(28-16)20-10-22(18(15)24)9-14(23)21-12-7-5-6-8-13(12)26-3/h5-8,10H,4,9H2,1-3H3,(H,21,23)
InChi Info:
AuxInfo=1/1/N:1,28,27,2,22,23,21,24,16,12,7,20,25,17,8,6,9,14,4,11,19,13,18,15,5,26,3,10/rA:28nCCOCOCCCCSNCNCOCCONCCCCCCOCC/rB:s1;s2;s3;d4;s4;d6;s7;d8;s6s9;s9;d11;s12;s8s13;d14;s13;s16;d17;s17;s19;s20;d21;s22;d23;d20s24;s25;s26;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H19N3O5S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.201 |
Area: | 611.362 |
Solvation: | -5.08306 |
Coulombic: | -69.023 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 401.437 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 0.93 |
LogP (Chemaxon): | 1.9 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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