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Chemical ID: 6887441

CCOc1ccc(cc1)c2csc(n2)NC(=O)C=Cc3ccc(c(c3)OC)OCC

Chemical ID:

6887441

Name [?]:

3-(4-ethoxy-3-methoxy-phenyl)-N-[4-(4-ethoxyphenyl)thiazol-2-yl]-prop-2-enamide

SMILES [?]:

CCOc1ccc(cc1)c2csc(n2)NC(=O)C=Cc3ccc(c(c3)OC)OCC

InChi [?]:

InChI=1/C23H24N2O4S/c1-4-28-18-10-8-17(9-11-18)19-15-30-23(24-19)25-22(26)13-7-16-6-12-20(29-5-2)21(14-16)27-3/h6-15H,4-5H2,1-3H3,(H,24,25,26)

InChi Info:

AuxInfo=1/1/N:1,30,27,2,29,21,19,6,8,5,9,22,18,25,11,20,7,4,10,23,24,16,13,14,15,17,26,3,28,12/E:(8,9)(10,11)/rA:30nCCOCCCCCCCCSCNNCOCCCCCCCCOCOCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s11;s12;s10d13;s13;s15;d16;s16;w18;s19;s20;d21;s22;d23;d20s24;s24;s26;s23;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₄N₂O₄S
All Atoms:	54
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	9.31196
Area:	666.032
Solvation:	-7.33884
Coulombic:	-48.7664

Bond Count [?]

All:	32
Single:	22
Double:	10
Rotors:	10
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	424.514
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	4.42
LogP (Chemaxon):	4.96

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

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Chemical Mix	Source	External ID	Descriptor	Value