2-[4-hydroxy-5-(5-methyl-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]ethanesulfonate

C14H11N2O5S3- — CID 135603047

IUPAC2-[4-hydroxy-5-(5-methyl-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]ethanesulfonate
SMILESCc1ccc2c(c1)=C(c1sc(=S)n(CCS(=O)(=O)[O-])c1O)C(=O)N=2
InChIInChI=1S/C14H12N2O5S3/c1-7-2-3-9-8(6-7)10(12(17)15-9)11-13(18)16(14(22)23-11)4-5-24(19,20)21/h2-3,6,18H,4-5H2,1H3,(H,19,20,21)/p-1
InChIKeyIAQUCBMQSRHCLQ-UHFFFAOYSA-M
MW383.45 g/mol
LogP0.20
Rot. Bonds4

About 2-[4-hydroxy-5-(5-methyl-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]ethanesulfonate

2-[4-hydroxy-5-(5-methyl-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]ethanesulfonate (PubChem CID 135603047) has the molecular formula C14H11N2O5S3- and a molecular weight of 383.45 g/mol. Its IUPAC name is 2-[4-hydroxy-5-(5-methyl-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]ethanesulfonate.

Molecular Properties

Compound Name2-[4-hydroxy-5-(5-methyl-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]ethanesulfonate
PubChem CID135603047
Molecular FormulaC14H11N2O5S3-
Molecular Weight383.45 g/mol
Exact Mass382.98
IUPAC Name2-[4-hydroxy-5-(5-methyl-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]ethanesulfonate
SMILESCc1ccc2c(c1)=C(c1sc(=S)n(CCS(=O)(=O)[O-])c1O)C(=O)N=2
InChIInChI=1S/C14H12N2O5S3/c1-7-2-3-9-8(6-7)10(12(17)15-9)11-13(18)16(14(22)23-11)4-5-24(19,20)21/h2-3,6,18H,4-5H2,1H3,(H,19,20,21)/p-1
InChIKeyIAQUCBMQSRHCLQ-UHFFFAOYSA-M
XLogP0.20
TPSA111.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-hydroxy-5-(5-methyl-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]ethanesulfonate?
The IUPAC name of 2-[4-hydroxy-5-(5-methyl-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]ethanesulfonate (CID 135603047) is 2-[4-hydroxy-5-(5-methyl-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]ethanesulfonate.
What is the SMILES notation for 2-[4-hydroxy-5-(5-methyl-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]ethanesulfonate?
The canonical SMILES for 2-[4-hydroxy-5-(5-methyl-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]ethanesulfonate is Cc1ccc2c(c1)=C(c1sc(=S)n(CCS(=O)(=O)[O-])c1O)C(=O)N=2.
What is the InChIKey of 2-[4-hydroxy-5-(5-methyl-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]ethanesulfonate?
The InChIKey is IAQUCBMQSRHCLQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H12N2O5S3/c1-7-2-3-9-8(6-7)10(12(17)15-9)11-13(18)16(14(22)23-11)4-5-24(19,20)21/h2-3,6,18H,4-5H2,1H3,(H,19,20,21)/p-1.
What are the key properties of 2-[4-hydroxy-5-(5-methyl-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]ethanesulfonate?
2-[4-hydroxy-5-(5-methyl-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]ethanesulfonate has a molecular weight of 383.45 g/mol, XLogP of 0.20, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-hydroxy-5-(5-methyl-2-oxoindol-3-yl)-2-sulfanylidene-1,3-thiazol-3-yl]ethanesulfonate is sourced from PubChem (CID 135603047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).