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Chemical ID: 4415182

c1ccc(c(c1)OCCCOc2ccc(cc2)C=C3C(=N)N4C=CSC4=NC3=O)Cl

Chemical ID:

4415182

Name [?]:

3-[[4-[3-(2-chlorophenoxy)propoxy]phenyl]methylene]-2-imino-7-thia-1,5-diazabicyclo[4.3.0]nona-5,8-dien-4-one

SMILES [?]:

c1ccc(c(c1)OCCCOc2ccc(cc2)C=C3C(=N)N4C=CSC4=NC3=O)Cl

InChi [?]:

InChI=1/C22H18ClN3O3S/c23-18-4-1-2-5-19(18)29-12-3-11-28-16-8-6-15(7-9-16)14-17-20(24)26-10-13-30-22(26)25-21(17)27/h1-2,4-10,13-14,24H,3,11-12H2

InChi Info:

AuxInfo=1/0/N:2,1,9,3,6,14,16,13,17,23,10,8,24,18,15,12,19,4,5,20,28,26,30,21,27,22,29,11,7,25/E:(6,7)(8,9)/rA:30nCCCCCCOCCCOCCCCCCCCCNNCCSCNCOCl/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s9;s10;s11;s12;d13;s14;d15;d12s16;s15;w18;s19;w20;s20;s22;d23;s24;s22s25;d26;s19s27;d28;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₈ClN₃O₃S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	11.4003
Area:	667.009
Solvation:	-5.27493
Coulombic:	-50.9003

Bond Count [?]

All:	33
Single:	22
Double:	11
Rotors:	7
Chiral:	2
Rigid Segments:	5

Chemical Properties

Molecular Weight:	439.915
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	5.6
LogP (Chemaxon):	4.78

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value