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Chemical ID: 4100518

CC(C(=O)OCc1ccccc1Cl)n2cnc3c(c2=O)cc(s3)c4ccccc4

Chemical ID:

4100518

Name [?]:

(2-chlorophenyl)methyl 2-(5-oxo-8-phenyl-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl)propanoate

SMILES [?]:

CC(C(=O)OCc1ccccc1Cl)n2cnc3c(c2=O)cc(s3)c4ccccc4

InChi [?]:

InChI=1/C22H17ClN2O3S/c1-14(22(27)28-12-16-9-5-6-10-18(16)23)25-13-24-20-17(21(25)26)11-19(29-20)15-7-3-2-4-8-15/h2-11,13-14H,12H2,1H3

InChi Info:

AuxInfo=1/0/N:1,27,26,28,9,10,25,29,8,11,21,6,15,2,24,7,18,12,22,17,19,3,13,16,14,20,4,5,23/E:(3,4)(7,8)/rA:29cCCCOOCCCCCCCClNCNCCCOCCSCCCCCC/rB:s1;s2;d3;s3;s5;s6;s7;d8;s9;d10;d7s11;s12;s2;s14;d15;s16;d17;s14s18;d19;s18;d21;s17s22;s22;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₇ClN₂O₃S
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	1

ZAP Information [?]

Total:	13.3908
Area:	645.632
Solvation:	-2.75002
Coulombic:	-45.3411

Bond Count [?]

All:	32
Single:	21
Double:	11
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	424.901
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	4.28
LogP (Chemaxon):	4.8

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