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Chemical ID: 7074111

c1cc(cc(c1)S(=O)(=O)N2CCCC2)c3csc(n3)NN=Cc4cccs4

Chemical ID:

7074111

Name [?]:

4-(3-pyrrolidin-1-ylsulfonylphenyl)-N-(2-thienylmethyleneamino)thiazol-2-amine

SMILES [?]:

c1cc(cc(c1)S(=O)(=O)N2CCCC2)c3csc(n3)NN=Cc4cccs4

InChi [?]:

InChI=1/C18H18N4O2S3/c23-27(24,22-8-1-2-9-22)16-7-3-5-14(11-16)17-13-26-18(20-17)21-19-12-15-6-4-10-25-15/h3-7,10-13H,1-2,8-9H2,(H,20,21)

InChi Info:

AuxInfo=1/1/N:12,13,1,25,2,24,6,11,14,26,4,22,16,3,23,5,15,18,21,19,20,10,8,9,27,17,7/E:(1,2)(8,9)(23,24)/CRV:27.6/rA:27nCCCCCCSOONCCCCCCSCNNNCCCCCS/rB:s1;d2;s3;d4;d1s5;s5;d7;d7;s7;s10;s11;s12;s10s13;s3;d15;s16;s17;s15d18;s18;s20;w21;s22;d23;s24;d25;s23s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₈N₄O₂S₃
All Atoms:	45
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	12.1122
Area:	640.897
Solvation:	-3.91026
Coulombic:	-24.0855

Bond Count [?]

All:	30
Single:	20
Double:	10
Rotors:	6
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	418.559
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	3.8
LogP (Chemaxon):	4.02

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

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value