3-[2-[(E,3Z)-1,3-dicyano-3-[3-(2-formyloxyethyl)-5-methyl-1,3-benzothiazol-2-ylidene]prop-1-enyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]propanoic acid

C30H23N4O4S2+ — CID 157136042

IUPAC3-[2-[(E,3Z)-1,3-dicyano-3-[3-(2-formyloxyethyl)-5-methyl-1,3-benzothiazol-2-ylidene]prop-1-enyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]propanoic acid
SMILESCc1ccc2c(c1)N(CCOC=O)/C(=C(C#N)\C=C(/C#N)c1sc3c4ccccc4ccc3[n+]1CCC(=O)O)S2
InChIInChI=1S/C30H22N4O4S2/c1-19-6-9-26-25(14-19)34(12-13-38-18-35)29(39-26)21(16-31)15-22(17-32)30-33(11-10-27(36)37)24-8-7-20-4-2-3-5-23(20)28(24)40-30/h2-9,14-15,18H,10-13H2,1H3/p+1
InChIKeyBBQLDFOKVBGFFF-UHFFFAOYSA-O
MW567.67 g/mol
LogP5.55
Rot. Bonds9

About 3-[2-[(E,3Z)-1,3-dicyano-3-[3-(2-formyloxyethyl)-5-methyl-1,3-benzothiazol-2-ylidene]prop-1-enyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]propanoic acid

3-[2-[(E,3Z)-1,3-dicyano-3-[3-(2-formyloxyethyl)-5-methyl-1,3-benzothiazol-2-ylidene]prop-1-enyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]propanoic acid (PubChem CID 157136042) has the molecular formula C30H23N4O4S2+ and a molecular weight of 567.67 g/mol. Its IUPAC name is 3-[2-[(E,3Z)-1,3-dicyano-3-[3-(2-formyloxyethyl)-5-methyl-1,3-benzothiazol-2-ylidene]prop-1-enyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(E,3Z)-1,3-dicyano-3-[3-(2-formyloxyethyl)-5-methyl-1,3-benzothiazol-2-ylidene]prop-1-enyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]propanoic acid
PubChem CID157136042
Molecular FormulaC30H23N4O4S2+
Molecular Weight567.67 g/mol
Exact Mass567.12
IUPAC Name3-[2-[(E,3Z)-1,3-dicyano-3-[3-(2-formyloxyethyl)-5-methyl-1,3-benzothiazol-2-ylidene]prop-1-enyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]propanoic acid
SMILESCc1ccc2c(c1)N(CCOC=O)/C(=C(C#N)\C=C(/C#N)c1sc3c4ccccc4ccc3[n+]1CCC(=O)O)S2
InChIInChI=1S/C30H22N4O4S2/c1-19-6-9-26-25(14-19)34(12-13-38-18-35)29(39-26)21(16-31)15-22(17-32)30-33(11-10-27(36)37)24-8-7-20-4-2-3-5-23(20)28(24)40-30/h2-9,14-15,18H,10-13H2,1H3/p+1
InChIKeyBBQLDFOKVBGFFF-UHFFFAOYSA-O
XLogP5.55
TPSA118.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.67
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(E,3Z)-1,3-dicyano-3-[3-(2-formyloxyethyl)-5-methyl-1,3-benzothiazol-2-ylidene]prop-1-enyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]propanoic acid?
The IUPAC name of 3-[2-[(E,3Z)-1,3-dicyano-3-[3-(2-formyloxyethyl)-5-methyl-1,3-benzothiazol-2-ylidene]prop-1-enyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]propanoic acid (CID 157136042) is 3-[2-[(E,3Z)-1,3-dicyano-3-[3-(2-formyloxyethyl)-5-methyl-1,3-benzothiazol-2-ylidene]prop-1-enyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]propanoic acid.
What is the SMILES notation for 3-[2-[(E,3Z)-1,3-dicyano-3-[3-(2-formyloxyethyl)-5-methyl-1,3-benzothiazol-2-ylidene]prop-1-enyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]propanoic acid?
The canonical SMILES for 3-[2-[(E,3Z)-1,3-dicyano-3-[3-(2-formyloxyethyl)-5-methyl-1,3-benzothiazol-2-ylidene]prop-1-enyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]propanoic acid is Cc1ccc2c(c1)N(CCOC=O)/C(=C(C#N)\C=C(/C#N)c1sc3c4ccccc4ccc3[n+]1CCC(=O)O)S2.
What is the InChIKey of 3-[2-[(E,3Z)-1,3-dicyano-3-[3-(2-formyloxyethyl)-5-methyl-1,3-benzothiazol-2-ylidene]prop-1-enyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]propanoic acid?
The InChIKey is BBQLDFOKVBGFFF-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H22N4O4S2/c1-19-6-9-26-25(14-19)34(12-13-38-18-35)29(39-26)21(16-31)15-22(17-32)30-33(11-10-27(36)37)24-8-7-20-4-2-3-5-23(20)28(24)40-30/h2-9,14-15,18H,10-13H2,1H3/p+1.
What are the key properties of 3-[2-[(E,3Z)-1,3-dicyano-3-[3-(2-formyloxyethyl)-5-methyl-1,3-benzothiazol-2-ylidene]prop-1-enyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]propanoic acid?
3-[2-[(E,3Z)-1,3-dicyano-3-[3-(2-formyloxyethyl)-5-methyl-1,3-benzothiazol-2-ylidene]prop-1-enyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]propanoic acid has a molecular weight of 567.67 g/mol, XLogP of 5.55, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(E,3Z)-1,3-dicyano-3-[3-(2-formyloxyethyl)-5-methyl-1,3-benzothiazol-2-ylidene]prop-1-enyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]propanoic acid is sourced from PubChem (CID 157136042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).