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Chemical ID: 7140605

c1cc(ccc1c2ccc(o2)C=C3C(=O)NC(=Nc4ccc(cc4)Cl)S3)Br

Chemical ID:

7140605

Name [?]:

5-[[5-(4-bromophenyl)-2-furyl]methylene]-2-(4-chlorophenyl)imino-thiazolidin-4-one

SMILES [?]:

c1cc(ccc1c2ccc(o2)C=C3C(=O)NC(=Nc4ccc(cc4)Cl)S3)Br

InChi [?]:

InChI=1/C20H12BrClN2O2S/c21-13-3-1-12(2-4-13)17-10-9-16(26-17)11-18-19(25)24-20(27-18)23-15-7-5-14(22)6-8-15/h1-11H,(H,23,24,25)

InChi Info:

AuxInfo=1/1/N:1,5,2,4,21,23,20,24,9,8,12,6,3,22,19,10,7,13,14,17,27,25,18,16,15,11,26/E:(1,2)(3,4)(5,6)(7,8)/rA:27nCCCCCCCCCCOCCCONCNCCCCCCClSBr/rB:s1;d2;s3;d4;d1s5;s6;d7;s8;d9;s7s10;s10;w12;s13;d14;s14;s16;w17;s18;s19;d20;s21;d22;d19s23;s22;s13s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₂BrClN₂O₂S
All Atoms:	39
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	11.8971
Area:	607.474
Solvation:	-3.28977
Coulombic:	-35.8801

Bond Count [?]

All:	30
Single:	19
Double:	11
Rotors:	3
Chiral:	2
Rigid Segments:	4

Chemical Properties

Molecular Weight:	459.744
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	5.16
LogP (Chemaxon):	6.06

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

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

Chemical Mix	Source	External ID	Descriptor	Value