2-(N-[3-[4-[5-chloro-2-[(Z)-[5-chloro-4-(3-sulfonatopropyl)-3H-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]butylamino]-3-oxopropyl]-4-methylanilino)propanoate

C35H37Cl2N4O6S3- — CID 58859031

IUPAC2-(N-[3-[4-[5-chloro-2-[(Z)-[5-chloro-4-(3-sulfonatopropyl)-3H-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]butylamino]-3-oxopropyl]-4-methylanilino)propanoate
SMILESCc1ccc(N(CCC(=O)NCCCC[n+]2c(/C=C3/Nc4c(ccc(Cl)c4CCCS(=O)(=O)[O-])S3)sc3ccc(Cl)cc32)C(C)C(=O)[O-])cc1
InChIInChI=1S/C35H38Cl2N4O6S3/c1-22-7-10-25(11-8-22)40(23(2)35(43)44)18-15-31(42)38-16-3-4-17-41-28-20-24(36)9-13-29(28)49-33(41)21-32-39-34-26(6-5-19-50(45,46)47)27(37)12-14-30(34)48-32/h7-14,20-21,23H,3-6,15-19H2,1-2H3,(H3,38,42,43,44,45,46,47)/p-1
InChIKeyAKKUDQPZISPLJE-UHFFFAOYSA-M
MW776.81 g/mol
LogP5.73
Rot. Bonds16

About 2-(N-[3-[4-[5-chloro-2-[(Z)-[5-chloro-4-(3-sulfonatopropyl)-3H-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]butylamino]-3-oxopropyl]-4-methylanilino)propanoate

2-(N-[3-[4-[5-chloro-2-[(Z)-[5-chloro-4-(3-sulfonatopropyl)-3H-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]butylamino]-3-oxopropyl]-4-methylanilino)propanoate (PubChem CID 58859031) has the molecular formula C35H37Cl2N4O6S3- and a molecular weight of 776.81 g/mol. Its IUPAC name is 2-(N-[3-[4-[5-chloro-2-[(Z)-[5-chloro-4-(3-sulfonatopropyl)-3H-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]butylamino]-3-oxopropyl]-4-methylanilino)propanoate.

Molecular Properties

Compound Name2-(N-[3-[4-[5-chloro-2-[(Z)-[5-chloro-4-(3-sulfonatopropyl)-3H-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]butylamino]-3-oxopropyl]-4-methylanilino)propanoate
PubChem CID58859031
Molecular FormulaC35H37Cl2N4O6S3-
Molecular Weight776.81 g/mol
Exact Mass775.13
IUPAC Name2-(N-[3-[4-[5-chloro-2-[(Z)-[5-chloro-4-(3-sulfonatopropyl)-3H-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]butylamino]-3-oxopropyl]-4-methylanilino)propanoate
SMILESCc1ccc(N(CCC(=O)NCCCC[n+]2c(/C=C3/Nc4c(ccc(Cl)c4CCCS(=O)(=O)[O-])S3)sc3ccc(Cl)cc32)C(C)C(=O)[O-])cc1
InChIInChI=1S/C35H38Cl2N4O6S3/c1-22-7-10-25(11-8-22)40(23(2)35(43)44)18-15-31(42)38-16-3-4-17-41-28-20-24(36)9-13-29(28)49-33(41)21-32-39-34-26(6-5-19-50(45,46)47)27(37)12-14-30(34)48-32/h7-14,20-21,23H,3-6,15-19H2,1-2H3,(H3,38,42,43,44,45,46,47)/p-1
InChIKeyAKKUDQPZISPLJE-UHFFFAOYSA-M
XLogP5.73
TPSA145.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.81
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-(N-[3-[4-[5-chloro-2-[(Z)-[5-chloro-4-(3-sulfonatopropyl)-3H-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]butylamino]-3-oxopropyl]-4-methylanilino)propanoate with MolForge

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Related Compounds

2-(N-[3-[4-[5-chloro-2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]butylamino]-3-oxopropyl]-4-formylanilino)propanoic acid
CID 58817119
2-(N-[2-[[5-chloro-2-[(Z)-[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]methylamino]-2-oxoethyl]-4-formylanilino)propanoate
CID 20661515
2-(N-[2-[[5-chloro-2-[(Z)-[5-chloro-3-(sulfonatomethyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]methylamino]-2-oxoethyl]-4-formylanilino)propanoate
CID 22943013
2-[4-[[3-[4-[5-chloro-2-[(Z)-(5-chloro-3-ethyl-3H-1-benzothiophen-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]butylamino]-3-oxopropyl]-ethylamino]phenyl]acetic acid
CID 59038856
2-(N-[3-[4-[5-chloro-2-[(Z)-(5-chloro-2'-sulfonatospiro[1,3-benzothiazol-3-ium-3,1'-azetidin-1-ium]-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]butylamino]-3-oxoprop-1-en-2-yl]-4-formylanilino)propanoate
CID 59034867
3-[5-chloro-2-[(Z)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
CID 59033153
3-[5-chloro-2-[[5-chloro-3-[4-[[4-[(2-ethoxy-2-oxoethyl)-(1-ethoxy-1-oxopropan-2-yl)amino]phenyl]sulfonylamino]butyl]-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid
CID 54282827
2-(N-[3-[[5-chloro-2-[(E)-2-[(Z)-[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]methylamino]-3-oxopropyl]anilino)propanoic acid
CID 54013895
3-[5-chloro-2-(2-ethoxyprop-1-enyl)-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
CID 3109001
2-[N-(carboxymethyl)-4-[4-[5-chloro-2-[[3-(3-sulfopropyl)-3H-1-benzothiophen-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]butylsulfamoyl]anilino]propanoic acid
CID 91121512
3-[2-[[5-chloro-3-[[[2-(4-methyl-N-propan-2-ylanilino)acetyl]amino]methyl]-1,3-benzothiazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid
CID 54175548
sodium 2-[N-(2-amino-2-oxoethyl)-4-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]propanoate
CID 59094905

Frequently Asked Questions

What is the IUPAC name of 2-(N-[3-[4-[5-chloro-2-[(Z)-[5-chloro-4-(3-sulfonatopropyl)-3H-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]butylamino]-3-oxopropyl]-4-methylanilino)propanoate?
The IUPAC name of 2-(N-[3-[4-[5-chloro-2-[(Z)-[5-chloro-4-(3-sulfonatopropyl)-3H-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]butylamino]-3-oxopropyl]-4-methylanilino)propanoate (CID 58859031) is 2-(N-[3-[4-[5-chloro-2-[(Z)-[5-chloro-4-(3-sulfonatopropyl)-3H-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]butylamino]-3-oxopropyl]-4-methylanilino)propanoate.
What is the SMILES notation for 2-(N-[3-[4-[5-chloro-2-[(Z)-[5-chloro-4-(3-sulfonatopropyl)-3H-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]butylamino]-3-oxopropyl]-4-methylanilino)propanoate?
The canonical SMILES for 2-(N-[3-[4-[5-chloro-2-[(Z)-[5-chloro-4-(3-sulfonatopropyl)-3H-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]butylamino]-3-oxopropyl]-4-methylanilino)propanoate is Cc1ccc(N(CCC(=O)NCCCC[n+]2c(/C=C3/Nc4c(ccc(Cl)c4CCCS(=O)(=O)[O-])S3)sc3ccc(Cl)cc32)C(C)C(=O)[O-])cc1.
What is the InChIKey of 2-(N-[3-[4-[5-chloro-2-[(Z)-[5-chloro-4-(3-sulfonatopropyl)-3H-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]butylamino]-3-oxopropyl]-4-methylanilino)propanoate?
The InChIKey is AKKUDQPZISPLJE-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H38Cl2N4O6S3/c1-22-7-10-25(11-8-22)40(23(2)35(43)44)18-15-31(42)38-16-3-4-17-41-28-20-24(36)9-13-29(28)49-33(41)21-32-39-34-26(6-5-19-50(45,46)47)27(37)12-14-30(34)48-32/h7-14,20-21,23H,3-6,15-19H2,1-2H3,(H3,38,42,43,44,45,46,47)/p-1.
What are the key properties of 2-(N-[3-[4-[5-chloro-2-[(Z)-[5-chloro-4-(3-sulfonatopropyl)-3H-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]butylamino]-3-oxopropyl]-4-methylanilino)propanoate?
2-(N-[3-[4-[5-chloro-2-[(Z)-[5-chloro-4-(3-sulfonatopropyl)-3H-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]butylamino]-3-oxopropyl]-4-methylanilino)propanoate has a molecular weight of 776.81 g/mol, XLogP of 5.73, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[3-[4-[5-chloro-2-[(Z)-[5-chloro-4-(3-sulfonatopropyl)-3H-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]butylamino]-3-oxopropyl]-4-methylanilino)propanoate is sourced from PubChem (CID 58859031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).