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Chemical ID: 6276494

CCCCCOc1cccc(c1)C(=O)N=c2n(c3ccc(cc3s2)S(=O)(=O)C)CC#C

Chemical ID:

6276494

Name [?]:

N-(6-methylsulfonyl-3-prop-2-ynyl-benzothiazol-2-ylidene)-3-pentoxy-benzamide

SMILES [?]:

CCCCCOc1cccc(c1)C(=O)N=c2n(c3ccc(cc3s2)S(=O)(=O)C)CC#C

InChi [?]:

InChI=1/C23H24N2O4S2/c1-4-6-7-14-29-18-10-8-9-17(15-18)22(26)24-23-25(13-5-2)20-12-11-19(31(3,27)28)16-21(20)30-23/h2,8-12,15-16H,4,6-7,13-14H2,1,3H3

InChi Info:

AuxInfo=1/0/N:1,31,28,2,30,3,4,9,10,8,20,19,29,5,12,22,11,7,21,18,23,13,16,15,17,14,26,27,6,24,25/E:(27,28)/CRV:31.6/rA:31nCCCCCOCCCCCCCONCNCCCCCCSSOOCCCC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s11;d13;s13;w15;s16;s17;s18;d19;s20;d21;d18s22;s16s23;s21;d25;d25;s25;s17;s29;t30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₄N₂O₄S₂
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	12.042
Area:	694.415
Solvation:	-5.31841
Coulombic:	-35.9217

Bond Count [?]

All:	33
Single:	22
Double:	10
Rotors:	9
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	456.58
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	5.47
LogP (Chemaxon):	5.02

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