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Chemical ID: 6164552

c1ccc(cc1)N=C2NC(=O)C(=Cc3ccc(cc3)OC(=O)c4cccc(c4)Br)S2

Chemical ID:

6164552

Name [?]:

[4-[(4-oxo-2-phenylimino-thiazolidin-5-ylidene)methyl]phenyl] 3-bromobenzoate

SMILES [?]:

c1ccc(cc1)N=C2NC(=O)C(=Cc3ccc(cc3)OC(=O)c4cccc(c4)Br)S2

InChi [?]:

InChI=1/C23H15BrN2O3S/c24-17-6-4-5-16(14-17)22(28)29-19-11-9-15(10-12-19)13-20-21(27)26-23(30-20)25-18-7-2-1-3-8-18/h1-14H,(H,25,26,27)

InChi Info:

AuxInfo=1/1/N:1,2,6,25,24,26,3,5,15,19,16,18,13,28,14,23,27,4,17,12,10,21,8,29,7,9,11,22,20,30/E:(2,3)(7,8)(9,10)(11,12)/rA:30nCCCCCCNCNCOCCCCCCCCOCOCCCCCCBrS/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;s27;s8s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₁₅BrN₂O₃S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	13.5727
Area:	655.205
Solvation:	-2.80742
Coulombic:	-50.5443

Bond Count [?]

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

Chemical Properties

Molecular Weight:	479.347
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	5.39
LogP (Chemaxon):	6.37

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