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Chemical ID: 7199855

C=CCN1C(=O)C(SC1=Nc2ccc(cc2)C(=O)[O-])Cc3ccc(cc3)SC(F)F

Chemical ID:

7199855

Name [?]:

4-[3-allyl-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-4-oxo-thiazolidin-2-ylidene]aminobenzoate

SMILES [?]:

C=CCN1C(=O)C(SC1=Nc2ccc(cc2)C(=O)[O-])Cc3ccc(cc3)SC(F)F

InChi [?]:

InChI=1/C21H18F2N2O3S2/c1-2-11-25-18(26)17(12-13-3-9-16(10-4-13)29-20(22)23)30-21(25)24-15-7-5-14(6-8-15)19(27)28/h2-10,17,20H,1,11-12H2,(H,27,28)/p-1

InChi Info:

AuxInfo=1/1/N:1,2,22,26,13,15,12,16,23,25,3,20,21,14,11,24,7,5,17,28,9,29,30,10,4,6,18,19,27,8/E:(3,4)(5,6)(7,8)(9,10)(22,23)(27,28)/rA:30cCCCNCOCSCNCCCCCCCOO-CCCCCCCSCFF/rB:d1;s2;s3;s4;d5;s5;s7;s4s8;w9;s10;s11;d12;s13;d14;d11s15;s14;d17;s17;s7;s20;s21;d22;s23;d24;d21s25;s24;s27;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₇F₂N₂O₃S_2-
All Atoms:	47
Heavy Atoms:	30
Chiral Atoms:	1

ZAP Information [?]

Total:	-29.1763
Area:	633.434
Solvation:	-45.0121
Coulombic:	-37.4308

Bond Count [?]

All:	32
Single:	22
Double:	10
Rotors:	8
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	447.5
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	3.81
LogP (Chemaxon):	6.16

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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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