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Chemical ID: 4640009

CCN(CC)c1ccc(cc1)C=c2c(=O)n3c(=NC(=C(C3c4ccccc4)C(=O)OCC=C)C)s2

Chemical ID:

4640009

Name [?]:

allyl 8-[(4-diethylaminophenyl)methylene]-4-methyl-9-oxo-2-phenyl-7-thia-1,5-diazabicyclo[4.3.0]nona-3,5-diene-3-carboxylate

SMILES [?]:

CCN(CC)c1ccc(cc1)C=c2c(=O)n3c(=NC(=C(C3c4ccccc4)C(=O)OCC=C)C)s2

InChi [?]:

InChI=1/C28H29N3O3S/c1-5-17-34-27(33)24-19(4)29-28-31(25(24)21-11-9-8-10-12-21)26(32)23(35-28)18-20-13-15-22(16-14-20)30(6-2)7-3/h5,8-16,18,25H,1,6-7,17H2,2-4H3

InChi Info:

AuxInfo=1/0/N:33,1,5,34,32,2,4,25,24,26,23,27,8,10,7,11,31,12,19,9,22,6,13,20,21,14,28,17,18,3,16,15,29,30,35/E:(2,3)(6,7)(9,10)(11,12)(13,14)(15,16)/rA:35cCCNCCCCCCCCCCCONCNCCCCCCCCCCOOCCCCS/rB:s1;s2;s3;s4;s3;s6;d7;s8;d9;d6s10;s9;w12;s13;d14;s14;s16;d17;s18;d19;s16s20;s21;s22;d23;s24;d25;d22s26;s20;d28;s28;s30;s31;d32;s19;s13s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₂₉N₃O₃S
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	14.6058
Area:	711.079
Solvation:	-3.1712
Coulombic:	-52.8171

Bond Count [?]

All:	38
Single:	26
Double:	12
Rotors:	9
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	487.614
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	4.9
LogP (Chemaxon):	5.56

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