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Chemical ID: 6720916

Chemical ID:

6720916

Name [?]:

ethyl 2-anilino-9-methyl-7-thia-3,5-diazabicyclo[4.3.0]nona-2,4,8,10-tetraene-8-carboxylate

SMILES [?]:

CCOC(=O)c1c(c2c(ncnc2s1)Nc3ccccc3)C

InChi [?]:

InChI=1/C16H15N3O2S/c1-3-21-16(20)13-10(2)12-14(17-9-18-15(12)22-13)19-11-7-5-4-6-8-11/h4-9H,3H2,1-2H3,(H,17,18,19)

InChi Info:

AuxInfo=1/1/N:1,22,2,19,18,20,17,21,11,7,16,8,6,9,13,4,10,12,15,5,3,14/E:(5,6)(7,8)/rA:22nCCOCOCCCCNCNCSNCCCCCCC/rB:s1;s2;s3;d4;s4;d6;s7;s8;d9;s10;d11;d8s12;s6s13;s9;s15;s16;d17;s18;d19;d16s20;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₅N₃O₂S
All Atoms:	37
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	10.25
Area:	503.315
Solvation:	-2.33292
Coulombic:	-42.8664

Bond Count [?]

All:	24
Single:	16
Double:	8
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	313.375
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	2.62
LogP (Chemaxon):	3.44

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value