2-chloro-4-methylpyrrolo[2,3-d][1,3]thiazole-5,6-dicarbaldehyde

C8H5ClN2O2S — CID 176669708

IUPAC2-chloro-4-methylpyrrolo[2,3-d][1,3]thiazole-5,6-dicarbaldehyde
SMILESCn1c(C=O)c(C=O)c2sc(Cl)nc21
InChIInChI=1S/C8H5ClN2O2S/c1-11-5(3-13)4(2-12)6-7(11)10-8(9)14-6/h2-3H,1H3
InChIKeyYRDQSLVENVQONF-UHFFFAOYSA-N
MW228.66 g/mol
LogP1.91
Rot. Bonds2

About 2-chloro-4-methylpyrrolo[2,3-d][1,3]thiazole-5,6-dicarbaldehyde

2-chloro-4-methylpyrrolo[2,3-d][1,3]thiazole-5,6-dicarbaldehyde (PubChem CID 176669708) has the molecular formula C8H5ClN2O2S and a molecular weight of 228.66 g/mol. Its IUPAC name is 2-chloro-4-methylpyrrolo[2,3-d][1,3]thiazole-5,6-dicarbaldehyde.

Molecular Properties

Compound Name2-chloro-4-methylpyrrolo[2,3-d][1,3]thiazole-5,6-dicarbaldehyde
PubChem CID176669708
Molecular FormulaC8H5ClN2O2S
Molecular Weight228.66 g/mol
Exact Mass227.98
IUPAC Name2-chloro-4-methylpyrrolo[2,3-d][1,3]thiazole-5,6-dicarbaldehyde
SMILESCn1c(C=O)c(C=O)c2sc(Cl)nc21
InChIInChI=1S/C8H5ClN2O2S/c1-11-5(3-13)4(2-12)6-7(11)10-8(9)14-6/h2-3H,1H3
InChIKeyYRDQSLVENVQONF-UHFFFAOYSA-N
XLogP1.91
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.66
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methylpyrrolo[2,3-d][1,3]thiazole-5,6-dicarbaldehyde?
The IUPAC name of 2-chloro-4-methylpyrrolo[2,3-d][1,3]thiazole-5,6-dicarbaldehyde (CID 176669708) is 2-chloro-4-methylpyrrolo[2,3-d][1,3]thiazole-5,6-dicarbaldehyde.
What is the SMILES notation for 2-chloro-4-methylpyrrolo[2,3-d][1,3]thiazole-5,6-dicarbaldehyde?
The canonical SMILES for 2-chloro-4-methylpyrrolo[2,3-d][1,3]thiazole-5,6-dicarbaldehyde is Cn1c(C=O)c(C=O)c2sc(Cl)nc21.
What is the InChIKey of 2-chloro-4-methylpyrrolo[2,3-d][1,3]thiazole-5,6-dicarbaldehyde?
The InChIKey is YRDQSLVENVQONF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClN2O2S/c1-11-5(3-13)4(2-12)6-7(11)10-8(9)14-6/h2-3H,1H3.
What are the key properties of 2-chloro-4-methylpyrrolo[2,3-d][1,3]thiazole-5,6-dicarbaldehyde?
2-chloro-4-methylpyrrolo[2,3-d][1,3]thiazole-5,6-dicarbaldehyde has a molecular weight of 228.66 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methylpyrrolo[2,3-d][1,3]thiazole-5,6-dicarbaldehyde is sourced from PubChem (CID 176669708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).