ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5782598

COc1cc(ccc1OCC(=O)O)C=C2C(=O)NC(=Nc3ccc(cc3)Br)S2

Chemical ID:

5782598

Name [?]:

2-[4-[[2-(4-bromophenyl)imino-4-oxo-thiazolidin-5-ylidene]methyl]-2-methoxy-phenoxy]acetic acid

SMILES [?]:

COc1cc(ccc1OCC(=O)O)C=C2C(=O)NC(=Nc3ccc(cc3)Br)S2

InChi [?]:

InChI=1/C19H15BrN2O5S/c1-26-15-8-11(2-7-14(15)27-10-17(23)24)9-16-18(25)22-19(28-16)21-13-5-3-12(20)4-6-13/h2-9H,10H2,1H3,(H,23,24)(H,21,22,25)

InChi Info:

AuxInfo=1/1/N:1,6,23,25,22,26,7,4,14,10,5,24,21,8,3,15,11,16,19,27,20,18,12,13,17,2,9,28/E:(3,4)(5,6)(23,24)/rA:28nCOCCCCCCOCCOOCCCONCNCCCCCCBrS/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;d11;s11;s5;w14;s15;d16;s16;s18;w19;s20;s21;d22;s23;d24;d21s25;s24;s15s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₁₅BrN₂O₅S
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	8.88849
Area:	629.062
Solvation:	-6.83805
Coulombic:	-68.763

Bond Count [?]

All:	30
Single:	20
Double:	10
Rotors:	6
Chiral:	2
Rigid Segments:	6

Chemical Properties

Molecular Weight:	463.303
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	2.83
LogP (Chemaxon):	3.37

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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