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Chemical ID: 6164533

c1ccc(cc1)N=C2NC(=O)C(=Cc3ccc(cc3)OC(=O)c4ccc(cc4)F)S2

Chemical ID:

6164533

Name [?]:

[4-[(4-oxo-2-phenylimino-thiazolidin-5-ylidene)methyl]phenyl] 4-fluorobenzoate

SMILES [?]:

c1ccc(cc1)N=C2NC(=O)C(=Cc3ccc(cc3)OC(=O)c4ccc(cc4)F)S2

InChi [?]:

InChI=1/C23H15FN2O3S/c24-17-10-8-16(9-11-17)22(28)29-19-12-6-15(7-13-19)14-20-21(27)26-23(30-20)25-18-4-2-1-3-5-18/h1-14H,(H,25,26,27)

InChi Info:

AuxInfo=1/1/N:1,2,6,3,5,15,19,24,28,25,27,16,18,13,14,23,26,4,17,12,10,21,8,29,7,9,11,22,20,30/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:30nCCCCCCNCNCOCCCCCCCCOCOCCCCCCFS/rB:s1;d2;s3;d4;d1s5;s4;w7;s8;s9;d10;s10;w12;s13;s14;d15;s16;d17;d14s18;s17;s20;d21;s21;s23;d24;s25;d26;d23s27;s26;s8s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₁₅FN₂O₃S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	12.0328
Area:	631.43
Solvation:	-3.75298
Coulombic:	-53.5587

Bond Count [?]

All:	33
Single:	20
Double:	13
Rotors:	5
Chiral:	2
Rigid Segments:	5

Chemical Properties

Molecular Weight:	418.441
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	4.76
LogP (Chemaxon):	5.72

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