4-[(2Z)-5-chloro-2-[(2E)-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate

C30H30ClN2O7S3- — CID 20587475

IUPAC4-[(2Z)-5-chloro-2-[(2E)-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate
SMILESCCC(/C=C1\Sc2ccc(Cl)cc2N1CCCCS(=O)(=O)[O-])=C\c1oc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)[O-]
InChIInChI=1S/C30H31ClN2O7S3/c1-2-21(19-29-32(14-5-6-16-42(34,35)36)25-20-23(31)11-13-27(25)41-29)18-28-33(15-7-17-43(37,38)39)30-24-9-4-3-8-22(24)10-12-26(30)40-28/h3-4,8-13,18-20H,2,5-7,14-17H2,1H3,(H-,34,35,36,37,38,39)/p-1
InChIKeyNYWBMVDLXUSITI-UHFFFAOYSA-M
MW662.23 g/mol
LogP6.03
Rot. Bonds12

About 4-[(2Z)-5-chloro-2-[(2E)-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate

4-[(2Z)-5-chloro-2-[(2E)-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate (PubChem CID 20587475) has the molecular formula C30H30ClN2O7S3- and a molecular weight of 662.23 g/mol. Its IUPAC name is 4-[(2Z)-5-chloro-2-[(2E)-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate.

Molecular Properties

Compound Name4-[(2Z)-5-chloro-2-[(2E)-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate
PubChem CID20587475
Molecular FormulaC30H30ClN2O7S3-
Molecular Weight662.23 g/mol
Exact Mass661.09
IUPAC Name4-[(2Z)-5-chloro-2-[(2E)-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate
SMILESCCC(/C=C1\Sc2ccc(Cl)cc2N1CCCCS(=O)(=O)[O-])=C\c1oc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)[O-]
InChIInChI=1S/C30H31ClN2O7S3/c1-2-21(19-29-32(14-5-6-16-42(34,35)36)25-20-23(31)11-13-27(25)41-29)18-28-33(15-7-17-43(37,38)39)30-24-9-4-3-8-22(24)10-12-26(30)40-28/h3-4,8-13,18-20H,2,5-7,14-17H2,1H3,(H-,34,35,36,37,38,39)/p-1
InChIKeyNYWBMVDLXUSITI-UHFFFAOYSA-M
XLogP6.03
TPSA134.66 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.23
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', '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 4-[(2Z)-5-chloro-2-[(2E)-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(2Z)-5-chloro-2-[(2E)-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate?
The IUPAC name of 4-[(2Z)-5-chloro-2-[(2E)-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate (CID 20587475) is 4-[(2Z)-5-chloro-2-[(2E)-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate.
What is the SMILES notation for 4-[(2Z)-5-chloro-2-[(2E)-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate?
The canonical SMILES for 4-[(2Z)-5-chloro-2-[(2E)-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate is CCC(/C=C1\Sc2ccc(Cl)cc2N1CCCCS(=O)(=O)[O-])=C\c1oc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)[O-].
What is the InChIKey of 4-[(2Z)-5-chloro-2-[(2E)-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate?
The InChIKey is NYWBMVDLXUSITI-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H31ClN2O7S3/c1-2-21(19-29-32(14-5-6-16-42(34,35)36)25-20-23(31)11-13-27(25)41-29)18-28-33(15-7-17-43(37,38)39)30-24-9-4-3-8-22(24)10-12-26(30)40-28/h3-4,8-13,18-20H,2,5-7,14-17H2,1H3,(H-,34,35,36,37,38,39)/p-1.
What are the key properties of 4-[(2Z)-5-chloro-2-[(2E)-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate?
4-[(2Z)-5-chloro-2-[(2E)-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate has a molecular weight of 662.23 g/mol, XLogP of 6.03, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2Z)-5-chloro-2-[(2E)-2-[[1-(3-sulfonatopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate is sourced from PubChem (CID 20587475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).