[2-[[3-(carboxymethyl)-5-chloro-1,3-benzothiazol-2-ylidene]methyl]-5,6-dimethylthieno[3,2-d][1,3]oxazol-1-ium-1-yl]methanesulfonate

C18H15ClN2O6S3 — CID 59893279

IUPAC[2-[[3-(carboxymethyl)-5-chloro-1,3-benzothiazol-2-ylidene]methyl]-5,6-dimethylthieno[3,2-d][1,3]oxazol-1-ium-1-yl]methanesulfonate
SMILESCc1sc2oc(C=C3Sc4ccc(Cl)cc4N3CC(=O)O)[n+](CS(=O)(=O)[O-])c2c1C
InChIInChI=1S/C18H15ClN2O6S3/c1-9-10(2)28-18-17(9)21(8-30(24,25)26)14(27-18)6-15-20(7-16(22)23)12-5-11(19)3-4-13(12)29-15/h3-6H,7-8H2,1-2H3,(H-,22,23,24,25,26)
InChIKeyDUSHSCGPUHPGOL-UHFFFAOYSA-N
MW486.98 g/mol
LogP3.55
Rot. Bonds5

About [2-[[3-(carboxymethyl)-5-chloro-1,3-benzothiazol-2-ylidene]methyl]-5,6-dimethylthieno[3,2-d][1,3]oxazol-1-ium-1-yl]methanesulfonate

[2-[[3-(carboxymethyl)-5-chloro-1,3-benzothiazol-2-ylidene]methyl]-5,6-dimethylthieno[3,2-d][1,3]oxazol-1-ium-1-yl]methanesulfonate (PubChem CID 59893279) has the molecular formula C18H15ClN2O6S3 and a molecular weight of 486.98 g/mol. Its IUPAC name is [2-[[3-(carboxymethyl)-5-chloro-1,3-benzothiazol-2-ylidene]methyl]-5,6-dimethylthieno[3,2-d][1,3]oxazol-1-ium-1-yl]methanesulfonate.

Molecular Properties

Compound Name[2-[[3-(carboxymethyl)-5-chloro-1,3-benzothiazol-2-ylidene]methyl]-5,6-dimethylthieno[3,2-d][1,3]oxazol-1-ium-1-yl]methanesulfonate
PubChem CID59893279
Molecular FormulaC18H15ClN2O6S3
Molecular Weight486.98 g/mol
Exact Mass485.98
IUPAC Name[2-[[3-(carboxymethyl)-5-chloro-1,3-benzothiazol-2-ylidene]methyl]-5,6-dimethylthieno[3,2-d][1,3]oxazol-1-ium-1-yl]methanesulfonate
SMILESCc1sc2oc(C=C3Sc4ccc(Cl)cc4N3CC(=O)O)[n+](CS(=O)(=O)[O-])c2c1C
InChIInChI=1S/C18H15ClN2O6S3/c1-9-10(2)28-18-17(9)21(8-30(24,25)26)14(27-18)6-15-20(7-16(22)23)12-5-11(19)3-4-13(12)29-15/h3-6H,7-8H2,1-2H3,(H-,22,23,24,25,26)
InChIKeyDUSHSCGPUHPGOL-UHFFFAOYSA-N
XLogP3.55
TPSA114.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.98
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of [2-[[3-(carboxymethyl)-5-chloro-1,3-benzothiazol-2-ylidene]methyl]-5,6-dimethylthieno[3,2-d][1,3]oxazol-1-ium-1-yl]methanesulfonate?
The IUPAC name of [2-[[3-(carboxymethyl)-5-chloro-1,3-benzothiazol-2-ylidene]methyl]-5,6-dimethylthieno[3,2-d][1,3]oxazol-1-ium-1-yl]methanesulfonate (CID 59893279) is [2-[[3-(carboxymethyl)-5-chloro-1,3-benzothiazol-2-ylidene]methyl]-5,6-dimethylthieno[3,2-d][1,3]oxazol-1-ium-1-yl]methanesulfonate.
What is the SMILES notation for [2-[[3-(carboxymethyl)-5-chloro-1,3-benzothiazol-2-ylidene]methyl]-5,6-dimethylthieno[3,2-d][1,3]oxazol-1-ium-1-yl]methanesulfonate?
The canonical SMILES for [2-[[3-(carboxymethyl)-5-chloro-1,3-benzothiazol-2-ylidene]methyl]-5,6-dimethylthieno[3,2-d][1,3]oxazol-1-ium-1-yl]methanesulfonate is Cc1sc2oc(C=C3Sc4ccc(Cl)cc4N3CC(=O)O)[n+](CS(=O)(=O)[O-])c2c1C.
What is the InChIKey of [2-[[3-(carboxymethyl)-5-chloro-1,3-benzothiazol-2-ylidene]methyl]-5,6-dimethylthieno[3,2-d][1,3]oxazol-1-ium-1-yl]methanesulfonate?
The InChIKey is DUSHSCGPUHPGOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O6S3/c1-9-10(2)28-18-17(9)21(8-30(24,25)26)14(27-18)6-15-20(7-16(22)23)12-5-11(19)3-4-13(12)29-15/h3-6H,7-8H2,1-2H3,(H-,22,23,24,25,26).
What are the key properties of [2-[[3-(carboxymethyl)-5-chloro-1,3-benzothiazol-2-ylidene]methyl]-5,6-dimethylthieno[3,2-d][1,3]oxazol-1-ium-1-yl]methanesulfonate?
[2-[[3-(carboxymethyl)-5-chloro-1,3-benzothiazol-2-ylidene]methyl]-5,6-dimethylthieno[3,2-d][1,3]oxazol-1-ium-1-yl]methanesulfonate has a molecular weight of 486.98 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-(carboxymethyl)-5-chloro-1,3-benzothiazol-2-ylidene]methyl]-5,6-dimethylthieno[3,2-d][1,3]oxazol-1-ium-1-yl]methanesulfonate is sourced from PubChem (CID 59893279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).