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Chemical ID: 6555951

Cc1c2cc(sc2n(n1)c3ccc(cc3)Cl)C(=O)OCC(=O)c4ccc(cc4)c5ccccc5

Chemical ID:

6555951

Name [?]:

[2-oxo-2-(4-phenylphenyl)-ethyl] 6-(4-chlorophenyl)-8-methyl-4-thia-6,7-diazabicyclo[3.3.0]octa-2,7,9-triene-3-carboxylate

SMILES [?]:

Cc1c2cc(sc2n(n1)c3ccc(cc3)Cl)C(=O)OCC(=O)c4ccc(cc4)c5ccccc5

InChi [?]:

InChI=1/C27H19ClN2O3S/c1-17-23-15-25(34-26(23)30(29-17)22-13-11-21(28)12-14-22)27(32)33-16-24(31)20-9-7-19(8-10-20)18-5-3-2-4-6-18/h2-15H,16H2,1H3

InChi Info:

AuxInfo=1/0/N:1,32,31,33,30,34,25,27,24,28,12,14,11,15,4,20,2,29,26,23,13,10,3,21,5,7,17,16,9,8,22,18,19,6/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:34nCCCCCSCNNCCCCCCClCOOCCOCCCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d3s6;s7;d2s8;s8;s10;d11;s12;d13;d10s14;s13;s5;d17;s17;s19;s20;d21;s21;s23;d24;s25;d26;d23s27;s26;s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₁₉ClN₂O₃S
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	14.0047
Area:	742.984
Solvation:	-4.56987
Coulombic:	-36.0368

Bond Count [?]

All:	38
Single:	24
Double:	14
Rotors:	7
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	486.97
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	6.42
LogP (Chemaxon):	5.98

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value