5-[[(E)-5-[3-(2-sulfocyclopentyl)-1,3-benzothiazol-3-ium-2-yl]-4-[(Z)-(2'-sulfospiro[1,3-benzothiazol-3-ium-3,1'-azolidin-1-ium]-2-ylidene)methyl]pent-4-enoyl]amino]pentanoic acid

C34H41N3O9S4+2 — CID 59918298

IUPAC5-[[(E)-5-[3-(2-sulfocyclopentyl)-1,3-benzothiazol-3-ium-2-yl]-4-[(Z)-(2'-sulfospiro[1,3-benzothiazol-3-ium-3,1'-azolidin-1-ium]-2-ylidene)methyl]pent-4-enoyl]amino]pentanoic acid
SMILESO=C(O)CCCCNC(=O)CCC(/C=C1\Sc2ccccc2[N+]12CCCC2S(=O)(=O)O)=C\c1sc2ccccc2[n+]1C1CCCC1S(=O)(=O)O
InChIInChI=1S/C34H39N3O9S4/c38-30(35-19-6-5-16-34(39)40)18-17-23(22-32-37(20-8-15-33(37)50(44,45)46)26-11-2-4-13-28(26)48-32)21-31-36(24-9-1-3-12-27(24)47-31)25-10-7-14-29(25)49(41,42)43/h1-4,9,11-13,21-22,25,29,33H,5-8,10,14-20H2,(H2-2,35,38,39,40,41,42,43,44,45,46)/p+2/b23-21+,32-22-
InChIKeyQIKPPLUWJSFAHM-QBCXBBDTSA-P
MW763.98 g/mol
LogP5.67
Rot. Bonds13

About 5-[[(E)-5-[3-(2-sulfocyclopentyl)-1,3-benzothiazol-3-ium-2-yl]-4-[(Z)-(2'-sulfospiro[1,3-benzothiazol-3-ium-3,1'-azolidin-1-ium]-2-ylidene)methyl]pent-4-enoyl]amino]pentanoic acid

5-[[(E)-5-[3-(2-sulfocyclopentyl)-1,3-benzothiazol-3-ium-2-yl]-4-[(Z)-(2'-sulfospiro[1,3-benzothiazol-3-ium-3,1'-azolidin-1-ium]-2-ylidene)methyl]pent-4-enoyl]amino]pentanoic acid (PubChem CID 59918298) has the molecular formula C34H41N3O9S4+2 and a molecular weight of 763.98 g/mol. Its IUPAC name is 5-[[(E)-5-[3-(2-sulfocyclopentyl)-1,3-benzothiazol-3-ium-2-yl]-4-[(Z)-(2'-sulfospiro[1,3-benzothiazol-3-ium-3,1'-azolidin-1-ium]-2-ylidene)methyl]pent-4-enoyl]amino]pentanoic acid.

Molecular Properties

Compound Name5-[[(E)-5-[3-(2-sulfocyclopentyl)-1,3-benzothiazol-3-ium-2-yl]-4-[(Z)-(2'-sulfospiro[1,3-benzothiazol-3-ium-3,1'-azolidin-1-ium]-2-ylidene)methyl]pent-4-enoyl]amino]pentanoic acid
PubChem CID59918298
Molecular FormulaC34H41N3O9S4+2
Molecular Weight763.98 g/mol
Exact Mass763.17
IUPAC Name5-[[(E)-5-[3-(2-sulfocyclopentyl)-1,3-benzothiazol-3-ium-2-yl]-4-[(Z)-(2'-sulfospiro[1,3-benzothiazol-3-ium-3,1'-azolidin-1-ium]-2-ylidene)methyl]pent-4-enoyl]amino]pentanoic acid
SMILESO=C(O)CCCCNC(=O)CCC(/C=C1\Sc2ccccc2[N+]12CCCC2S(=O)(=O)O)=C\c1sc2ccccc2[n+]1C1CCCC1S(=O)(=O)O
InChIInChI=1S/C34H39N3O9S4/c38-30(35-19-6-5-16-34(39)40)18-17-23(22-32-37(20-8-15-33(37)50(44,45)46)26-11-2-4-13-28(26)48-32)21-31-36(24-9-1-3-12-27(24)47-31)25-10-7-14-29(25)49(41,42)43/h1-4,9,11-13,21-22,25,29,33H,5-8,10,14-20H2,(H2-2,35,38,39,40,41,42,43,44,45,46)/p+2/b23-21+,32-22-
InChIKeyQIKPPLUWJSFAHM-QBCXBBDTSA-P
XLogP5.67
TPSA179.02 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.98
LogP ≤ 55.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 5-[[(E)-5-[3-(2-sulfocyclopentyl)-1,3-benzothiazol-3-ium-2-yl]-4-[(Z)-(2'-sulfospiro[1,3-benzothiazol-3-ium-3,1'-azolidin-1-ium]-2-ylidene)methyl]pent-4-enoyl]amino]pentanoic acid with MolForge

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Related Compounds

5-chloro-2-[2-[[5-chloro-3-(4-phenylbutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]spiro[1,3-benzothiazol-3-ium-3,1'-azolidin-1-ium]-2'-sulfonate
CID 58633608
5-bromo-2-[[5-bromo-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]spiro[1,3-benzothiazol-3-ium-3,1'-azolidin-1-ium]-2'-sulfonic acid
CID 58715185
2-[[5-methoxy-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-phenylspiro[1,3-benzothiazol-3-ium-3,1'-azetidin-1-ium]-2'-sulfonic acid
CID 23637394
5-fluoro-2-[[3-(3-sulfopropyl)-[1]benzothiolo[2,3-d][1,3]thiazol-3-ium-2-yl]methylidene]spiro[1,3-benzothiazol-3-ium-3,1'-azetidin-1-ium]-2'-sulfonic acid
CID 58783060
5,6-dimethyl-2-[(2E)-2-[[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]spiro[1,3-benzothiazol-3-ium-3,1'-azolidin-1-ium]-2'-sulfonic acid
CID 59902169
(E,1E)-8-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-1-(3-methyl-1,3-benzothiazol-2-ylidene)-7-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]oct-7-en-2-one
CID 177476692
2'-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]spiro[azetidin-1-ium-1,1'-benzo[e][1,3]benzothiazol-1-ium]-2-sulfonic acid
CID 23637589
8-(4-phenylbutanoylamino)octanoic acid
CID 71129906
12-[[14-(11-carboxyundecylamino)-14-oxotetradecanoyl]amino]dodecanoic acid
CID 139798562
9-[6-(8-carboxyoctanoylamino)hexylamino]-9-oxononanoic acid
CID 139798563
11-[3-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]undecanoic acid
CID 6388479
6-[(2Z)-2-[[(7E)-7-[[3-(5-carboxypentyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]-1,3-benzothiazol-3-yl]hexanoic acid
CID 162075235

Frequently Asked Questions

What is the IUPAC name of 5-[[(E)-5-[3-(2-sulfocyclopentyl)-1,3-benzothiazol-3-ium-2-yl]-4-[(Z)-(2'-sulfospiro[1,3-benzothiazol-3-ium-3,1'-azolidin-1-ium]-2-ylidene)methyl]pent-4-enoyl]amino]pentanoic acid?
The IUPAC name of 5-[[(E)-5-[3-(2-sulfocyclopentyl)-1,3-benzothiazol-3-ium-2-yl]-4-[(Z)-(2'-sulfospiro[1,3-benzothiazol-3-ium-3,1'-azolidin-1-ium]-2-ylidene)methyl]pent-4-enoyl]amino]pentanoic acid (CID 59918298) is 5-[[(E)-5-[3-(2-sulfocyclopentyl)-1,3-benzothiazol-3-ium-2-yl]-4-[(Z)-(2'-sulfospiro[1,3-benzothiazol-3-ium-3,1'-azolidin-1-ium]-2-ylidene)methyl]pent-4-enoyl]amino]pentanoic acid.
What is the SMILES notation for 5-[[(E)-5-[3-(2-sulfocyclopentyl)-1,3-benzothiazol-3-ium-2-yl]-4-[(Z)-(2'-sulfospiro[1,3-benzothiazol-3-ium-3,1'-azolidin-1-ium]-2-ylidene)methyl]pent-4-enoyl]amino]pentanoic acid?
The canonical SMILES for 5-[[(E)-5-[3-(2-sulfocyclopentyl)-1,3-benzothiazol-3-ium-2-yl]-4-[(Z)-(2'-sulfospiro[1,3-benzothiazol-3-ium-3,1'-azolidin-1-ium]-2-ylidene)methyl]pent-4-enoyl]amino]pentanoic acid is O=C(O)CCCCNC(=O)CCC(/C=C1\Sc2ccccc2[N+]12CCCC2S(=O)(=O)O)=C\c1sc2ccccc2[n+]1C1CCCC1S(=O)(=O)O.
What is the InChIKey of 5-[[(E)-5-[3-(2-sulfocyclopentyl)-1,3-benzothiazol-3-ium-2-yl]-4-[(Z)-(2'-sulfospiro[1,3-benzothiazol-3-ium-3,1'-azolidin-1-ium]-2-ylidene)methyl]pent-4-enoyl]amino]pentanoic acid?
The InChIKey is QIKPPLUWJSFAHM-QBCXBBDTSA-P. The full InChI is InChI=1S/C34H39N3O9S4/c38-30(35-19-6-5-16-34(39)40)18-17-23(22-32-37(20-8-15-33(37)50(44,45)46)26-11-2-4-13-28(26)48-32)21-31-36(24-9-1-3-12-27(24)47-31)25-10-7-14-29(25)49(41,42)43/h1-4,9,11-13,21-22,25,29,33H,5-8,10,14-20H2,(H2-2,35,38,39,40,41,42,43,44,45,46)/p+2/b23-21+,32-22-.
What are the key properties of 5-[[(E)-5-[3-(2-sulfocyclopentyl)-1,3-benzothiazol-3-ium-2-yl]-4-[(Z)-(2'-sulfospiro[1,3-benzothiazol-3-ium-3,1'-azolidin-1-ium]-2-ylidene)methyl]pent-4-enoyl]amino]pentanoic acid?
5-[[(E)-5-[3-(2-sulfocyclopentyl)-1,3-benzothiazol-3-ium-2-yl]-4-[(Z)-(2'-sulfospiro[1,3-benzothiazol-3-ium-3,1'-azolidin-1-ium]-2-ylidene)methyl]pent-4-enoyl]amino]pentanoic acid has a molecular weight of 763.98 g/mol, XLogP of 5.67, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(E)-5-[3-(2-sulfocyclopentyl)-1,3-benzothiazol-3-ium-2-yl]-4-[(Z)-(2'-sulfospiro[1,3-benzothiazol-3-ium-3,1'-azolidin-1-ium]-2-ylidene)methyl]pent-4-enoyl]amino]pentanoic acid is sourced from PubChem (CID 59918298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).