ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4296345

CCOC(=O)C1=C(N=c2n(c(=O)c(=CC=Cc3ccccc3)s2)C1c4ccc(cc4)Cl)C

Chemical ID:

4296345

Name [?]:

ethyl 5-(4-chlorophenyl)-8-cinnamylidene-3-methyl-7-oxo-9-thia-2,6-diazabicyclo[4.3.0]nona-1,3-diene-4-carboxylate

SMILES [?]:

CCOC(=O)C1=C(N=c2n(c(=O)c(=CC=Cc3ccccc3)s2)C1c4ccc(cc4)Cl)C

InChi [?]:

InChI=1/C25H21ClN2O3S/c1-3-31-24(30)21-16(2)27-25-28(22(21)18-12-14-19(26)15-13-18)23(29)20(32-25)11-7-10-17-8-5-4-6-9-17/h4-15,22H,3H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,32,2,20,19,21,15,18,22,16,14,26,30,27,29,7,17,25,28,13,6,24,11,4,9,31,8,10,12,5,3,23/E:(5,6)(8,9)(12,13)(14,15)/rA:32cCCOCOCCNCNCOCCCCCCCCCCSCCCCCCCClC/rB:s1;s2;s3;d4;s4;d6;s7;d8;s9;s10;d11;s11;w13;s14;w15;s16;s17;d18;s19;d20;d17s21;s9s13;s6s10;s24;s25;d26;s27;d28;d25s29;s28;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₁ClN₂O₃S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	14.2962
Area:	666.813
Solvation:	-2.37407
Coulombic:	-47.2505

Bond Count [?]

All:	35
Single:	23
Double:	12
Rotors:	6
Chiral:	2
Rigid Segments:	6

Chemical Properties

Molecular Weight:	464.965
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	4.76
LogP (Chemaxon):	5.26

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