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Chemical ID: 6613454

CC1=C(C(n2c(=O)c(=Cc3ccc(cc3)OCC=C)sc2=N1)c4ccc(cc4)OC)C(=O)OC

Chemical ID:

6613454

Name [?]:

methyl 8-[(4-allyloxyphenyl)methylene]-2-(4-methoxyphenyl)-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(=Cc3ccc(cc3)OCC=C)sc2=N1)c4ccc(cc4)OC)C(=O)OC

InChi [?]:

InChI=1/C26H24N2O5S/c1-5-14-33-20-10-6-17(7-11-20)15-21-24(29)28-23(18-8-12-19(31-3)13-9-18)22(25(30)32-4)16(2)27-26(28)34-21/h5-13,15,23H,1,14H2,2-4H3

InChi Info:

AuxInfo=1/0/N:19,1,30,34,18,11,15,24,28,12,14,25,27,17,9,2,10,23,26,13,8,3,4,6,31,21,22,5,7,32,29,33,16,20/E:(6,7)(8,9)(10,11)(12,13)/rA:34cCCCCNCOCCCCCCCCOCCCSCNCCCCCCOCCOOC/rB:s1;d2;s3;s4;s5;d6;s6;w8;s9;s10;d11;s12;d13;d10s14;s13;s16;s17;d18;s8;s5s20;s2d21;s4;s23;d24;s25;d26;d23s27;s26;s29;s3;d31;s31;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₄N₂O₅S
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	11.87
Area:	688.929
Solvation:	-5.35325
Coulombic:	-59.7283

Bond Count [?]

All:	37
Single:	25
Double:	12
Rotors:	8
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	476.545
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	3.68
LogP (Chemaxon):	4.11

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value