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Chemical ID: 5616968

c1ccc(c(c1)N=C2NC(=O)C(=Cc3ccc(o3)c4ccc(cc4Cl)[N+](=O)[O-])S2)Cl

Chemical ID:

5616968

Name [?]:

5-[[5-(2-chloro-4-nitro-phenyl)-2-furyl]methylene]-2-(2-chlorophenyl)imino-thiazolidin-4-one

SMILES [?]:

c1ccc(c(c1)N=C2NC(=O)C(=Cc3ccc(o3)c4ccc(cc4Cl)[N+](=O)[O-])S2)Cl

InChi [?]:

InChI=1/C20H11Cl2N3O4S/c21-14-3-1-2-4-16(14)23-20-24-19(26)18(30-20)10-12-6-8-17(29-12)13-7-5-11(25(27)28)9-15(13)22/h1-10H,(H,23,24,26)

InChi Info:

AuxInfo=1/1/N:2,1,3,6,21,15,20,16,23,13,22,14,19,4,24,5,17,12,10,8,30,25,7,9,26,11,27,28,18,29/E:(27,28)/CRV:25.5/rA:30nCCCCCCNCNCOCCCCCCOCCCCCCClN+OO-SCl/rB:s1;d2;s3;d4;d1s5;s5;w7;s8;s9;d10;s10;w12;s13;d14;s15;d16;s14s17;s17;s19;d20;s21;d22;d19s23;s24;s22;d26;s26;s8s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₁Cl₂N₃O₄S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	6.80827
Area:	649.779
Solvation:	-9.43621
Coulombic:	-45.0292

Bond Count [?]

All:	33
Single:	21
Double:	12
Rotors:	4
Chiral:	2
Rigid Segments:	5

Chemical Properties

Molecular Weight:	460.291
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	4.76
LogP (Chemaxon):	5.74

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