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Chemical ID: 4652503

CC(=NN=C1NC(=O)CC(S1)C(=O)Nc2ccc(cc2)Cl)c3ccc(c(c3)Br)OC

Chemical ID:

4652503

Name [?]:

2-[1-(3-bromo-4-methoxy-phenyl)ethylideneaminoimino]-N-(4-chlorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide

SMILES [?]:

CC(=NN=C1NC(=O)CC(S1)C(=O)Nc2ccc(cc2)Cl)c3ccc(c(c3)Br)OC

InChi [?]:

InChI=1/C20H18BrClN4O3S/c1-11(12-3-8-16(29-2)15(21)9-12)25-26-20-24-18(27)10-17(30-20)19(28)23-14-6-4-13(22)5-7-14/h3-9,17H,10H2,1-2H3,(H,23,28)(H,24,26,27)

InChi Info:

AuxInfo=1/1/N:1,30,23,17,19,16,20,24,27,9,2,22,18,15,26,25,10,7,12,5,28,21,14,6,3,4,8,13,29,11/E:(4,5)(6,7)/rA:30cCCNNCNCOCCSCONCCCCCCClCCCCCCBrOC/rB:s1;w2;s3;w4;s5;s6;d7;s7;s9;s5s10;s10;d12;s12;s14;s15;d16;s17;d18;d15s19;s18;s2;s22;d23;s24;d25;d22s26;s26;s25;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₁₈BrClN₄O₃S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	1

ZAP Information [?]

Total:	12.3144
Area:	697.329
Solvation:	-5.1188
Coulombic:	-51.4999

Bond Count [?]

All:	32
Single:	22
Double:	10
Rotors:	6
Chiral:	2
Rigid Segments:	6

Chemical Properties

Molecular Weight:	509.805
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	4.56
LogP (Chemaxon):	3.32

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