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Chemical ID: 6136276

CCNC(=O)C1CC(=O)N(C(=Nc2ccc(cc2)C(=O)OCC)S1)Cc3ccc(cc3)Cl

Chemical ID:

6136276

Name [?]:

ethyl 4-[[3-[(4-chlorophenyl)methyl]-6-(ethylcarbamoyl)-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate

SMILES [?]:

CCNC(=O)C1CC(=O)N(C(=Nc2ccc(cc2)C(=O)OCC)S1)Cc3ccc(cc3)Cl

InChi [?]:

InChI=1/C23H24ClN3O4S/c1-3-25-21(29)19-13-20(28)27(14-15-5-9-17(24)10-6-15)23(32-19)26-18-11-7-16(8-12-18)22(30)31-4-2/h5-12,19H,3-4,13-14H2,1-2H3,(H,25,29)

InChi Info:

AuxInfo=1/1/N:1,23,2,22,27,31,15,17,28,30,14,18,7,25,26,16,29,13,6,8,4,19,11,32,3,12,10,9,5,20,21,24/E:(5,6)(7,8)(9,10)(11,12)/rA:32cCCNCOCCCONCNCCCCCCCOOCCSCCCCCCCCl/rB:s1;s2;s3;d4;s4;s6;s7;d8;s8;s10;w11;s12;s13;d14;s15;d16;d13s17;s16;d19;s19;s21;s22;s6s11;s10;s25;s26;d27;s28;d29;d26s30;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₄ClN₃O₄S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	13.4854
Area:	706.531
Solvation:	-4.17785
Coulombic:	-63.4882

Bond Count [?]

All:	34
Single:	24
Double:	10
Rotors:	9
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	473.973
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	3.41
LogP (Chemaxon):	4.24

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