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

C35H36ClN4O4S3+ — CID 54175548

IUPAC3-[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
SMILESCc1ccc(N(CC(=O)NCN2C(=Cc3sc4ccc5ccccc5c4[n+]3CCCS(=O)(=O)O)Sc3ccc(Cl)cc32)C(C)C)cc1
InChIInChI=1S/C35H35ClN4O4S3/c1-23(2)39(27-13-9-24(3)10-14-27)21-32(41)37-22-40-29-19-26(36)12-16-30(29)45-34(40)20-33-38(17-6-18-47(42,43)44)35-28-8-5-4-7-25(28)11-15-31(35)46-33/h4-5,7-16,19-20,23H,6,17-18,21-22H2,1-3H3,(H-,37,41,42,43,44)/p+1
InChIKeyYQJWHPNOJQQCEC-UHFFFAOYSA-O
MW708.35 g/mol
LogP7.48
Rot. Bonds11

About 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

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 (PubChem CID 54175548) has the molecular formula C35H36ClN4O4S3+ and a molecular weight of 708.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID54175548
Molecular FormulaC35H36ClN4O4S3+
Molecular Weight708.35 g/mol
Exact Mass707.16
IUPAC Name3-[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
SMILESCc1ccc(N(CC(=O)NCN2C(=Cc3sc4ccc5ccccc5c4[n+]3CCCS(=O)(=O)O)Sc3ccc(Cl)cc32)C(C)C)cc1
InChIInChI=1S/C35H35ClN4O4S3/c1-23(2)39(27-13-9-24(3)10-14-27)21-32(41)37-22-40-29-19-26(36)12-16-30(29)45-34(40)20-33-38(17-6-18-47(42,43)44)35-28-8-5-4-7-25(28)11-15-31(35)46-33/h4-5,7-16,19-20,23H,6,17-18,21-22H2,1-3H3,(H-,37,41,42,43,44)/p+1
InChIKeyYQJWHPNOJQQCEC-UHFFFAOYSA-O
XLogP7.48
TPSA93.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.35
LogP ≤ 57.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-[5-chloro-2-[[7-chloro-1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 72521774
3-[5-chloro-2-[[1-(sulfomethyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 59870347
3-[5-chloro-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;ethane;N-ethylethanamine
CID 158489362
3-[2-[(E)-2-[(Z)-[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate
CID 177398827
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-[7-[(2Z)-5-chloro-2-[[5-chloro-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]-3-oxoheptyl]-4-formylanilino)propanoic acid
CID 59916343
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
trimethyl-[3-[5-methyl-2-[2-methyl-3-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propyl]azanium
CID 87910425
3-[5-chloro-2-[[5-chloro-3-(3-ethylsulfonylpropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 123829417
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
3-[5-acetamido-2-[2-methyl-3-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]propyl-trimethylazanium
CID 87910393
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(N(CC(=O)NCN2C(=Cc3sc4ccc5ccccc5c4[n+]3CCCS(=O)(=O)O)Sc3ccc(Cl)cc32)C(C)C)cc1.
What is the InChIKey of 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?
The InChIKey is YQJWHPNOJQQCEC-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H35ClN4O4S3/c1-23(2)39(27-13-9-24(3)10-14-27)21-32(41)37-22-40-29-19-26(36)12-16-30(29)45-34(40)20-33-38(17-6-18-47(42,43)44)35-28-8-5-4-7-25(28)11-15-31(35)46-33/h4-5,7-16,19-20,23H,6,17-18,21-22H2,1-3H3,(H-,37,41,42,43,44)/p+1.
What are the key properties of 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?
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 has a molecular weight of 708.35 g/mol, XLogP of 7.48, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 54175548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).