(3E)-1-methyl-2-oxo-3-(1,3-thiazol-2-ylmethylidene)indole-5-sulfinic acid

C13H10N2O3S2 — CID 166916202

IUPAC(3E)-1-methyl-2-oxo-3-(1,3-thiazol-2-ylmethylidene)indole-5-sulfinic acid
SMILESCN1C(=O)/C(=C/c2nccs2)c2cc(S(=O)O)ccc21
InChIInChI=1S/C13H10N2O3S2/c1-15-11-3-2-8(20(17)18)6-9(11)10(13(15)16)7-12-14-4-5-19-12/h2-7H,1H3,(H,17,18)/b10-7+
InChIKeyPWWZXAUIYIBKIE-JXMROGBWSA-N
MW306.37 g/mol
LogP2.24
Rot. Bonds2

About (3E)-1-methyl-2-oxo-3-(1,3-thiazol-2-ylmethylidene)indole-5-sulfinic acid

(3E)-1-methyl-2-oxo-3-(1,3-thiazol-2-ylmethylidene)indole-5-sulfinic acid (PubChem CID 166916202) has the molecular formula C13H10N2O3S2 and a molecular weight of 306.37 g/mol. Its IUPAC name is (3E)-1-methyl-2-oxo-3-(1,3-thiazol-2-ylmethylidene)indole-5-sulfinic acid.

Molecular Properties

Compound Name(3E)-1-methyl-2-oxo-3-(1,3-thiazol-2-ylmethylidene)indole-5-sulfinic acid
PubChem CID166916202
Molecular FormulaC13H10N2O3S2
Molecular Weight306.37 g/mol
Exact Mass306.01
IUPAC Name(3E)-1-methyl-2-oxo-3-(1,3-thiazol-2-ylmethylidene)indole-5-sulfinic acid
SMILESCN1C(=O)/C(=C/c2nccs2)c2cc(S(=O)O)ccc21
InChIInChI=1S/C13H10N2O3S2/c1-15-11-3-2-8(20(17)18)6-9(11)10(13(15)16)7-12-14-4-5-19-12/h2-7H,1H3,(H,17,18)/b10-7+
InChIKeyPWWZXAUIYIBKIE-JXMROGBWSA-N
XLogP2.24
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-1-methyl-2-oxo-3-(1,3-thiazol-2-ylmethylidene)indole-5-sulfinic acid?
The IUPAC name of (3E)-1-methyl-2-oxo-3-(1,3-thiazol-2-ylmethylidene)indole-5-sulfinic acid (CID 166916202) is (3E)-1-methyl-2-oxo-3-(1,3-thiazol-2-ylmethylidene)indole-5-sulfinic acid.
What is the SMILES notation for (3E)-1-methyl-2-oxo-3-(1,3-thiazol-2-ylmethylidene)indole-5-sulfinic acid?
The canonical SMILES for (3E)-1-methyl-2-oxo-3-(1,3-thiazol-2-ylmethylidene)indole-5-sulfinic acid is CN1C(=O)/C(=C/c2nccs2)c2cc(S(=O)O)ccc21.
What is the InChIKey of (3E)-1-methyl-2-oxo-3-(1,3-thiazol-2-ylmethylidene)indole-5-sulfinic acid?
The InChIKey is PWWZXAUIYIBKIE-JXMROGBWSA-N. The full InChI is InChI=1S/C13H10N2O3S2/c1-15-11-3-2-8(20(17)18)6-9(11)10(13(15)16)7-12-14-4-5-19-12/h2-7H,1H3,(H,17,18)/b10-7+.
What are the key properties of (3E)-1-methyl-2-oxo-3-(1,3-thiazol-2-ylmethylidene)indole-5-sulfinic acid?
(3E)-1-methyl-2-oxo-3-(1,3-thiazol-2-ylmethylidene)indole-5-sulfinic acid has a molecular weight of 306.37 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-methyl-2-oxo-3-(1,3-thiazol-2-ylmethylidene)indole-5-sulfinic acid is sourced from PubChem (CID 166916202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).