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Chemical ID: 6892999

CCCCOc1ccc(cc1)c2csc(n2)NC(=O)C=Cc3ccc(cc3)OCC

Chemical ID:

6892999

Name [?]:

N-[4-(4-butoxyphenyl)thiazol-2-yl]-3-(4-ethoxyphenyl)-prop-2-enamide

SMILES [?]:

CCCCOc1ccc(cc1)c2csc(n2)NC(=O)C=Cc3ccc(cc3)OCC

InChi [?]:

InChI=1/C24H26N2O3S/c1-3-5-16-29-21-13-9-19(10-14-21)22-17-30-24(25-22)26-23(27)15-8-18-6-11-20(12-7-18)28-4-2/h6-15,17H,3-5,16H2,1-2H3,(H,25,26,27)

InChi Info:

AuxInfo=1/1/N:1,30,2,29,3,23,27,21,8,10,24,26,7,11,20,4,13,22,9,25,6,12,18,15,16,17,19,28,5,14/E:(6,7)(9,10)(11,12)(13,14)/rA:30nCCCCOCCCCCCCCSCNNCOCCCCCCCCOCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;d12;s13;s14;s12d15;s15;s17;d18;s18;w20;s21;s22;d23;s24;d25;d22s26;s25;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₆N₂O₃S
All Atoms:	56
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	11.8631
Area:	685.571
Solvation:	-5.27622
Coulombic:	-43.1897

Bond Count [?]

All:	32
Single:	22
Double:	10
Rotors:	11
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	422.541
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	5.7
LogP (Chemaxon):	6.08

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