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

C31H27Cl2N4O7S3- — CID 20661515

IUPAC2-(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
SMILESCC(C(=O)[O-])N(CC(=O)NC[n+]1c(/C=C2\Sc3ccc(Cl)cc3N2CCCS(=O)(=O)[O-])sc2ccc(Cl)cc21)c1ccc(C=O)cc1
InChIInChI=1S/C31H28Cl2N4O7S3/c1-19(31(40)41)36(23-7-3-20(17-38)4-8-23)16-28(39)34-18-37-25-14-22(33)6-10-27(25)46-30(37)15-29-35(11-2-12-47(42,43)44)24-13-21(32)5-9-26(24)45-29/h3-10,13-15,17,19H,2,11-12,16,18H2,1H3,(H2-,34,39,40,41,42,43,44)/p-1
InChIKeyGCSZSHOAMVUIDO-UHFFFAOYSA-M
MW734.69 g/mol
LogP3.87
Rot. Bonds13

About 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

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 (PubChem CID 20661515) has the molecular formula C31H27Cl2N4O7S3- and a molecular weight of 734.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID20661515
Molecular FormulaC31H27Cl2N4O7S3-
Molecular Weight734.69 g/mol
Exact Mass733.04
IUPAC Name2-(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
SMILESCC(C(=O)[O-])N(CC(=O)NC[n+]1c(/C=C2\Sc3ccc(Cl)cc3N2CCCS(=O)(=O)[O-])sc2ccc(Cl)cc21)c1ccc(C=O)cc1
InChIInChI=1S/C31H28Cl2N4O7S3/c1-19(31(40)41)36(23-7-3-20(17-38)4-8-23)16-28(39)34-18-37-25-14-22(33)6-10-27(25)46-30(37)15-29-35(11-2-12-47(42,43)44)24-13-21(32)5-9-26(24)45-29/h3-10,13-15,17,19H,2,11-12,16,18H2,1H3,(H2-,34,39,40,41,42,43,44)/p-1
InChIKeyGCSZSHOAMVUIDO-UHFFFAOYSA-M
XLogP3.87
TPSA153.86 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.69
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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

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-(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
4-[(2Z)-5-chloro-2-[[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate
CID 177445907
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
3-[2-[(E)-[3-(3-azaniumyloxysulfonylpropyl)-5-chloro-1,3-benzothiazol-2-ylidene]methyl]-5-chloro-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
CID 177497065
3-[5-chloro-2-[[5-chloro-3-[4-[2-(N-[1-[2-(4-chlorophenyl)sulfonylethoxy]-1-oxopropan-2-yl]-4-formylanilino)prop-2-enoylamino]butyl]-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid
CID 91612051
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
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-[(2Z)-5-chloro-2-[(E)-3-[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate
CID 20751201
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
N-[[5-chloro-2-[(Z)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]methyl]acetamide
CID 59958014

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C(=O)[O-])N(CC(=O)NC[n+]1c(/C=C2\Sc3ccc(Cl)cc3N2CCCS(=O)(=O)[O-])sc2ccc(Cl)cc21)c1ccc(C=O)cc1.
What is the InChIKey of 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?
The InChIKey is GCSZSHOAMVUIDO-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H28Cl2N4O7S3/c1-19(31(40)41)36(23-7-3-20(17-38)4-8-23)16-28(39)34-18-37-25-14-22(33)6-10-27(25)46-30(37)15-29-35(11-2-12-47(42,43)44)24-13-21(32)5-9-26(24)45-29/h3-10,13-15,17,19H,2,11-12,16,18H2,1H3,(H2-,34,39,40,41,42,43,44)/p-1.
What are the key properties of 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?
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 has a molecular weight of 734.69 g/mol, XLogP of 3.87, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 20661515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).