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Chemical ID: 6507536

CCOC(=O)C1=C(N=c2n(c(=O)c(=CCc3cc(ccc3O)Cl)s2)C1c4ccccc4)C

Chemical ID:

6507536

Name [?]:

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

SMILES [?]:

CCOC(=O)C1=C(N=c2n(c(=O)c(=CCc3cc(ccc3O)Cl)s2)C1c4ccccc4)C

InChi [?]:

InChI=1/C24H21ClN2O4S/c1-3-31-23(30)20-14(2)26-24-27(21(20)15-7-5-4-6-8-15)22(29)19(32-24)12-9-16-13-17(25)10-11-18(16)28/h4-8,10-13,21,28H,3,9H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,32,2,29,28,30,27,31,15,19,20,14,17,7,26,16,18,21,13,6,25,11,4,9,23,8,10,22,12,5,3,24/E:(5,6)(7,8)/rA:32cCCOCOCCNCNCOCCCCCCCCCOClSCCCCCCCC/rB:s1;s2;s3;d4;s4;d6;s7;d8;s9;s10;d11;s11;w13;s14;s15;s16;d17;s18;d19;d16s20;s21;s18;s9s13;s6s10;s25;s26;d27;s28;d29;d26s30;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₁ClN₂O₄S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	13.0395
Area:	653.376
Solvation:	-3.29487
Coulombic:	-61.5088

Bond Count [?]

All:	35
Single:	24
Double:	11
Rotors:	6
Chiral:	1
Rigid Segments:	5

Chemical Properties

Molecular Weight:	468.953
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	4.02
LogP (Chemaxon):	4.84

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