Chemical ID: 6275009

CC(=O)Nc1ccc2c(c1)sc(=NC(=O)c3ccc(s3)Cl)n2CC=C
Chemical ID:
6275009
Name [?]:
N-(6-acetamido-3-allyl-benzothiazol-2-ylidene)-5-chloro-thiophene-2-carboxamide
SMILES [?]:
CC(=O)Nc1ccc2c(c1)sc(=NC(=O)c3ccc(s3)Cl)n2CC=C
InChi [?]:
InChI=1/C17H14ClN3O2S2/c1-3-8-21-12-5-4-11(19-10(2)22)9-14(12)25-17(21)20-16(23)13-6-7-15(18)24-13/h3-7,9H,1,8H2,2H3,(H,19,22)
InChi Info:
AuxInfo=1/1/N:25,1,24,6,7,17,18,23,10,2,5,8,16,9,19,14,12,21,4,13,22,3,15,20,11/rA:25nCCONCCCCCCSCNCOCCCCSClNCCC/rB:s1;d2;s2;s4;s5;d6;s7;d8;d5s9;s9;s11;w12;s13;d14;s14;d16;s17;d18;s16s19;s19;s8s12;s22;s23;d24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H14ClN3O2S2
All Atoms:25
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:11.9798
Area:599.01
Solvation:-2.99542
Coulombic:-45.3574
Bond Count [?]
All:27
Single:18
Double:9
Rotors:6
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:391.897
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:2.99
LogP (Chemaxon):4.55

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