ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4323657

Chemical ID:

4323657

Name [?]:

N-[4-(3-bromo-4-methoxy-phenyl)thiazol-2-yl]-3-(2-furyl)prop-2-enamide

SMILES [?]:

COc1ccc(cc1Br)c2csc(n2)NC(=O)C=Cc3ccco3

InChi [?]:

InChI=1/C17H13BrN2O3S/c1-22-15-6-4-11(9-13(15)18)14-10-24-17(19-14)20-16(21)7-5-12-3-2-8-23-12/h2-10H,1H3,(H,19,20,21)

InChi Info:

AuxInfo=1/1/N:1,22,21,5,19,4,18,23,7,11,6,20,8,10,3,16,13,9,14,15,17,2,24,12/rA:24nCOCCCCCCBrCCSCNNCOCCCCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s6;d10;s11;s12;s10d13;s13;s15;d16;s16;w18;s19;d20;s21;d22;s20s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₃BrN₂O₃S
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	8.11434
Area:	546.208
Solvation:	-5.54086
Coulombic:	-38.9122

Bond Count [?]

All:	26
Single:	17
Double:	9
Rotors:	6
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	405.267
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	3.51
LogP (Chemaxon):	4.52

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