Chemical ID: 5114166

Cc1cc(c(c(=O)o1)C2=NCCSC(C2)c3ccc(c(c3)OC)O)O
Chemical ID:
5114166
Name [?]:
4-hydroxy-3-[7-(4-hydroxy-3-methoxy-phenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-6-methyl-pyran-2-one
SMILES [?]:
Cc1cc(c(c(=O)o1)C2=NCCSC(C2)c3ccc(c(c3)OC)O)O
InChi [?]:
InChI=1/C18H19NO5S/c1-10-7-14(21)17(18(22)24-10)12-9-16(25-6-5-19-12)11-3-4-13(20)15(8-11)23-2/h3-4,7-8,16,20-21H,5-6,9H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,23,17,18,11,12,3,21,15,2,16,9,19,4,20,14,5,6,10,24,25,7,22,8,13/rA:25cCCCCCCOOCNCCSCCCCCCCCOCOO/rB:s1;d2;s3;d4;s5;d6;s2s6;s5;d9;s10;s11;s12;s13;s9s14;s14;s16;d17;s18;d19;d16s20;s20;s22;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H19NO5S
All Atoms:25
Heavy Atoms:25
Chiral Atoms:1
ZAP Information [?]
Total:7.4935
Area:548.437
Solvation:-6.21742
Coulombic:-62.8959
Bond Count [?]
All:27
Single:20
Double:7
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:361.413
H-Bond Donors:2
H-Bond Acceptors:5
XLogP:2.02
LogP (Chemaxon):2.48

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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