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Chemical ID: 4503527

Cc1csc(n1)NC(=O)CSc2nnc(n2C)CCNC(=O)c3ccc(c(c3)Cl)Cl

Chemical ID:

4503527

Name [?]:

3,4-dichloro-N-[2-[4-methyl-5-[(4-methylthiazol-2-yl)carbamoylmethylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide

SMILES [?]:

Cc1csc(n1)NC(=O)CSc2nnc(n2C)CCNC(=O)c3ccc(c(c3)Cl)Cl

InChi [?]:

InChI=1/C18H18Cl2N6O2S2/c1-10-8-29-17(22-10)23-15(27)9-30-18-25-24-14(26(18)2)5-6-21-16(28)11-3-4-12(19)13(20)7-11/h3-4,7-8H,5-6,9H2,1-2H3,(H,21,28)(H,22,23,27)

InChi Info:

AuxInfo=1/1/N:1,17,24,25,18,19,28,3,10,2,23,26,27,15,8,21,5,12,30,29,20,6,7,14,13,16,9,22,4,11/rA:30nCCCSCNNCOCSCNNCNCCCNCOCCCCCCClCl/rB:s1;d2;s3;s4;s2d5;s5;s7;d8;s8;s10;s11;d12;s13;d14;s12s15;s16;s15;s18;s19;s20;d21;s21;s23;d24;s25;d26;d23s27;s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₈Cl₂N₆O₂S₂
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	13.3524
Area:	727.204
Solvation:	-4.82767
Coulombic:	-57.7931

Bond Count [?]

All:	32
Single:	23
Double:	9
Rotors:	10
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	485.412
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	4.23
LogP (Chemaxon):	2.59

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

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Chemical Mix	Source	External ID	Descriptor	Value