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Chemical ID: 5544012

COc1ccc(cc1)CN2C(=O)CC(SC2=Nc3ccc(cc3)OC)C(=O)Nc4ccc(cc4)Cl

Chemical ID:

5544012

Name [?]:

N-(4-chlorophenyl)-2-(4-methoxyphenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazinane-6-carboxamide

SMILES [?]:

COc1ccc(cc1)CN2C(=O)CC(SC2=Nc3ccc(cc3)OC)C(=O)Nc4ccc(cc4)Cl

InChi [?]:

InChI=1/C26H24ClN3O4S/c1-33-21-11-3-17(4-12-21)16-30-24(31)15-23(25(32)28-19-7-5-18(27)6-8-19)35-26(30)29-20-9-13-22(34-2)14-10-20/h3-14,23H,15-16H2,1-2H3,(H,28,32)

InChi Info:

AuxInfo=1/1/N:1,25,5,7,31,33,30,34,19,23,4,8,20,22,13,9,6,32,29,18,3,21,14,11,26,16,35,28,17,10,12,27,2,24,15/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:35cCOCCCCCCCNCOCCSCNCCCCCCOCCONCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;d11;s11;s13;s14;s10s15;w16;s17;s18;d19;s20;d21;d18s22;s21;s24;s14;d26;s26;s28;s29;d30;s31;d32;d29s33;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₄ClN₃O₄S
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	11.9889
Area:	731.663
Solvation:	-6.30272
Coulombic:	-57.1309

Bond Count [?]

All:	38
Single:	26
Double:	12
Rotors:	8
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	510.005
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	4.02
LogP (Chemaxon):	5.66

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