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Chemical ID: 7142252

Cc1ccc(cc1N2C(=O)C(=Cc3ccc(c(c3OC)OC)OC)SC2=S)C(=O)O

Chemical ID:

7142252

Name [?]:

4-methyl-3-[4-oxo-2-thioxo-5-[(2,3,4-trimethoxyphenyl)methylene]thiazolidin-3-yl]-benzoic acid

SMILES [?]:

Cc1ccc(cc1N2C(=O)C(=Cc3ccc(c(c3OC)OC)OC)SC2=S)C(=O)O

InChi [?]:

InChI=1/C21H19NO6S2/c1-11-5-6-13(20(24)25)9-14(11)22-19(23)16(30-21(22)29)10-12-7-8-15(26-2)18(28-4)17(12)27-3/h5-10H,1-4H3,(H,24,25)

InChi Info:

AuxInfo=1/1/N:1,24,20,22,3,4,14,15,6,12,2,13,5,7,16,11,18,17,9,28,26,8,10,29,30,23,19,21,27,25/E:(24,25)/rA:30nCCCCCCCNCOCCCCCCCCOCOCOCSCSCOO/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;w11;s12;s13;d14;s15;d16;d13s17;s18;s19;s17;s21;s16;s23;s11;s8s25;d26;s5;d28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₉NO₆S₂
All Atoms:	49
Heavy Atoms:	30
Chiral Atoms:	None

ZAP Information [?]

Total:	10.0546
Area:	646.868
Solvation:	-6.11714
Coulombic:	-68.6545

Bond Count [?]

All:	32
Single:	22
Double:	10
Rotors:	6
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	2.58
LogP (Chemaxon):	None

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