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Chemical ID: 5538937

CCCOc1ccc(cc1)C=C2C(=O)N(C(=Nc3ccc(cc3)C(=O)OC)S2)CC

Chemical ID:

5538937

Name [?]:

methyl 4-[3-ethyl-4-oxo-5-[(4-propoxyphenyl)methylene]thiazolidin-2-ylidene]aminobenzoate

SMILES [?]:

CCCOc1ccc(cc1)C=C2C(=O)N(C(=Nc3ccc(cc3)C(=O)OC)S2)CC

InChi [?]:

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

InChi Info:

AuxInfo=1/0/N:1,30,27,2,29,7,9,20,22,19,23,6,10,3,11,8,21,18,5,12,13,24,16,17,15,14,25,26,4,28/E:(6,7)(8,9)(10,11)(12,13)/rA:30nCCCOCCCCCCCCCONCNCCCCCCCOOCSCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;w11;s12;d13;s13;s15;w16;s17;s18;d19;s20;d21;d18s22;s21;d24;s24;s26;s12s16;s15;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	12.4121
Area:	654.355
Solvation:	-3.94679
Coulombic:	-52.7343

Bond Count [?]

All:	32
Single:	22
Double:	10
Rotors:	8
Chiral:	2
Rigid Segments:	8

Chemical Properties

Molecular Weight:	424.514
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	4.29
LogP (Chemaxon):	5.05

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