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Chemical ID: 7041751

CCOC(=O)c1ccc(cc1)c2ccc(o2)C=C3C(=O)N(C(=S)S3)Cc4ccc5c(c4)OCO5

Chemical ID:

7041751

Name [?]:

ethyl 4-[5-[[3-(benzo[1,3]dioxol-5-ylmethyl)-4-oxo-2-thioxo-thiazolidin-5-ylidene]methyl]-2-furyl]benzoate

SMILES [?]:

CCOC(=O)c1ccc(cc1)c2ccc(o2)C=C3C(=O)N(C(=S)S3)Cc4ccc5c(c4)OCO5

InChi [?]:

InChI=1/C25H19NO6S2/c1-2-29-24(28)17-6-4-16(5-7-17)19-10-8-18(32-19)12-22-23(27)26(25(33)34-22)13-15-3-9-20-21(11-15)31-14-30-20/h3-12H,2,13-14H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,27,8,10,7,11,14,28,13,31,17,25,33,26,9,6,15,12,29,30,18,19,4,22,21,20,5,3,34,32,16,23,24/E:(4,5)(6,7)/rA:34nCCOCOCCCCCCCCCCOCCCONCSSCCCCCCCOCO/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s9;d12;s13;d14;s12s15;s15;w17;s18;d19;s19;s21;d22;s18s22;s21;s25;s26;d27;s28;d29;d26s30;s30;s32;s29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₁₉NO₆S₂
All Atoms:	53
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	12.2849
Area:	699.751
Solvation:	-5.20885
Coulombic:	-61.9381

Bond Count [?]

All:	38
Single:	26
Double:	12
Rotors:	7
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	493.553
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	4.31
LogP (Chemaxon):	4.55

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