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Chemical ID: 5389742

c1ccc2c(c1)nc(s2)c3ccc(o3)C=NNC(=O)CSc4nc5ccccc5s4

Chemical ID:

5389742

Name [?]:

N-[(5-benzothiazol-2-yl-2-furyl)methyleneamino]-2-benzothiazol-2-ylsulfanyl-acetamide

SMILES [?]:

c1ccc2c(c1)nc(s2)c3ccc(o3)C=NNC(=O)CSc4nc5ccccc5s4

InChi [?]:

InChI=1/C21H14N4O2S3/c26-19(12-28-21-24-15-6-2-4-8-18(15)30-21)25-22-11-13-9-10-16(27-13)20-23-14-5-1-3-7-17(14)29-20/h1-11H,12H2,(H,25,26)

InChi Info:

AuxInfo=1/1/N:1,26,2,27,6,25,3,28,12,11,15,20,13,5,24,10,4,29,18,8,22,16,7,23,17,19,14,21,9,30/rA:30nCCCCCCNCSCCCCOCNNCOCSCNCCCCCCS/rB:s1;d2;s3;d4;d1s5;s5;d7;s4s8;s8;d10;s11;d12;s10s13;s13;w15;s16;s17;d18;s18;s20;s21;d22;s23;s24;d25;s26;d27;d24s28;s22s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₄N₄O₂S₃
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	11.6034
Area:	646.633
Solvation:	-4.56246
Coulombic:	-40.4886

Bond Count [?]

All:	34
Single:	22
Double:	12
Rotors:	7
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	450.56
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	3.94
LogP (Chemaxon):	5.77

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