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Chemical ID: 6882415

Cc1ccc(cc1)c2c(sc(n2)NC(=O)C=Cc3ccc(c(c3)OC)OCc4ccc(cc4)Cl)C

Chemical ID:

6882415

Name [?]:

3-[4-[(4-chlorophenyl)methoxy]-3-methoxy-phenyl]-N-[5-methyl-4-(p-tolyl)thiazol-2-yl]-prop-2-enamide

SMILES [?]:

Cc1ccc(cc1)c2c(sc(n2)NC(=O)C=Cc3ccc(c(c3)OC)OCc4ccc(cc4)Cl)C

InChi [?]:

InChI=1/C28H25ClN2O3S/c1-18-4-10-22(11-5-18)27-19(2)35-28(31-27)30-26(32)15-9-20-8-14-24(25(16-20)33-3)34-17-21-6-12-23(29)13-7-21/h4-16H,17H2,1-3H3,(H,30,31,32)

InChi Info:

AuxInfo=1/1/N:1,35,25,3,7,29,33,19,17,4,6,30,32,20,16,23,27,2,9,18,28,5,31,21,22,14,8,11,34,13,12,15,24,26,10/E:(4,5)(6,7)(10,11)(12,13)/rA:35nCCCCCCCCCSCNNCOCCCCCCCCOCOCCCCCCCClC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;s10;s8d11;s11;s13;d14;s14;w16;s17;s18;d19;s20;d21;d18s22;s22;s24;s21;s26;s27;s28;d29;s30;d31;d28s32;s31;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₂₅ClN₂O₃S
All Atoms:	60
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	12.8139
Area:	763.582
Solvation:	-6.2757
Coulombic:	-44.3569

Bond Count [?]

All:	38
Single:	25
Double:	13
Rotors:	9
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	505.028
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	6.28
LogP (Chemaxon):	7.29

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value