2-[(2E,5E)-5-[3-(carboxymethyl)-5-[(2E)-2-[5-chloro-6-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]-3-phenylpropylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid

C35H29ClN4O13S5 — CID 173475462

IUPAC2-[(2E,5E)-5-[3-(carboxymethyl)-5-[(2E)-2-[5-chloro-6-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]-3-phenylpropylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid
SMILESCc1cc2c(cc1Cl)N(CCCS(=O)(=O)O)/C(=C(\C=c1s/c(=c3/s/c(=C4/OC(=S)N(CC(=O)O)C4=O)n(CC(=O)O)c3=O)n(CC(=O)O)c1=O)Cc1ccccc1)S2
InChIInChI=1S/C35H29ClN4O13S5/c1-17-10-22-21(13-20(17)36)37(8-5-9-58(50,51)52)32(55-22)19(11-18-6-3-2-4-7-18)12-23-29(47)38(14-24(41)42)34(56-23)28-31(49)39(15-25(43)44)33(57-28)27-30(48)40(16-26(45)46)35(54)53-27/h2-4,6-7,10,12-13H,5,8-9,11,14-16H2,1H3,(H,41,42)(H,43,44)(H,45,46)(H,50,51,52)/b23-12?,32-19+,33-27+,34-28+
InChIKeyMLZGTSCODATKSB-LKBRYOFTSA-N
MW909.42 g/mol
LogP2.01
Rot. Bonds13

About 2-[(2E,5E)-5-[3-(carboxymethyl)-5-[(2E)-2-[5-chloro-6-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]-3-phenylpropylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid

2-[(2E,5E)-5-[3-(carboxymethyl)-5-[(2E)-2-[5-chloro-6-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]-3-phenylpropylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 173475462) has the molecular formula C35H29ClN4O13S5 and a molecular weight of 909.42 g/mol. Its IUPAC name is 2-[(2E,5E)-5-[3-(carboxymethyl)-5-[(2E)-2-[5-chloro-6-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]-3-phenylpropylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(2E,5E)-5-[3-(carboxymethyl)-5-[(2E)-2-[5-chloro-6-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]-3-phenylpropylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid
PubChem CID173475462
Molecular FormulaC35H29ClN4O13S5
Molecular Weight909.42 g/mol
Exact Mass908.00
IUPAC Name2-[(2E,5E)-5-[3-(carboxymethyl)-5-[(2E)-2-[5-chloro-6-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]-3-phenylpropylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid
SMILESCc1cc2c(cc1Cl)N(CCCS(=O)(=O)O)/C(=C(\C=c1s/c(=c3/s/c(=C4/OC(=S)N(CC(=O)O)C4=O)n(CC(=O)O)c3=O)n(CC(=O)O)c1=O)Cc1ccccc1)S2
InChIInChI=1S/C35H29ClN4O13S5/c1-17-10-22-21(13-20(17)36)37(8-5-9-58(50,51)52)32(55-22)19(11-18-6-3-2-4-7-18)12-23-29(47)38(14-24(41)42)34(56-23)28-31(49)39(15-25(43)44)33(57-28)27-30(48)40(16-26(45)46)35(54)53-27/h2-4,6-7,10,12-13H,5,8-9,11,14-16H2,1H3,(H,41,42)(H,43,44)(H,45,46)(H,50,51,52)/b23-12?,32-19+,33-27+,34-28+
InChIKeyMLZGTSCODATKSB-LKBRYOFTSA-N
XLogP2.01
TPSA243.05 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500909.42
LogP ≤ 52.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E,5E)-5-[3-(carboxymethyl)-5-[(2E)-2-[5-chloro-6-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]-3-phenylpropylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(2E,5E)-5-[3-(carboxymethyl)-5-[(2E)-2-[5-chloro-6-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]-3-phenylpropylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid (CID 173475462) is 2-[(2E,5E)-5-[3-(carboxymethyl)-5-[(2E)-2-[5-chloro-6-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]-3-phenylpropylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(2E,5E)-5-[3-(carboxymethyl)-5-[(2E)-2-[5-chloro-6-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]-3-phenylpropylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(2E,5E)-5-[3-(carboxymethyl)-5-[(2E)-2-[5-chloro-6-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]-3-phenylpropylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid is Cc1cc2c(cc1Cl)N(CCCS(=O)(=O)O)/C(=C(\C=c1s/c(=c3/s/c(=C4/OC(=S)N(CC(=O)O)C4=O)n(CC(=O)O)c3=O)n(CC(=O)O)c1=O)Cc1ccccc1)S2.
What is the InChIKey of 2-[(2E,5E)-5-[3-(carboxymethyl)-5-[(2E)-2-[5-chloro-6-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]-3-phenylpropylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is MLZGTSCODATKSB-LKBRYOFTSA-N. The full InChI is InChI=1S/C35H29ClN4O13S5/c1-17-10-22-21(13-20(17)36)37(8-5-9-58(50,51)52)32(55-22)19(11-18-6-3-2-4-7-18)12-23-29(47)38(14-24(41)42)34(56-23)28-31(49)39(15-25(43)44)33(57-28)27-30(48)40(16-26(45)46)35(54)53-27/h2-4,6-7,10,12-13H,5,8-9,11,14-16H2,1H3,(H,41,42)(H,43,44)(H,45,46)(H,50,51,52)/b23-12?,32-19+,33-27+,34-28+.
What are the key properties of 2-[(2E,5E)-5-[3-(carboxymethyl)-5-[(2E)-2-[5-chloro-6-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]-3-phenylpropylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid?
2-[(2E,5E)-5-[3-(carboxymethyl)-5-[(2E)-2-[5-chloro-6-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]-3-phenylpropylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 909.42 g/mol, XLogP of 2.01, 13 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,5E)-5-[3-(carboxymethyl)-5-[(2E)-2-[5-chloro-6-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]-3-phenylpropylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-2-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene]-4-oxo-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 173475462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).