2-[bis(2-chloroethyl)amino]-4-chloro-1,3-thiazole-5-carbaldehyde

C8H9Cl3N2OS — CID 155815840

IUPAC2-[bis(2-chloroethyl)amino]-4-chloro-1,3-thiazole-5-carbaldehyde
SMILESO=Cc1sc(N(CCCl)CCCl)nc1Cl
InChIInChI=1S/C8H9Cl3N2OS/c9-1-3-13(4-2-10)8-12-7(11)6(5-14)15-8/h5H,1-4H2
InChIKeyRIDQQIALPHYOHG-UHFFFAOYSA-N
MW287.60 g/mol
LogP2.89
Rot. Bonds6

About 2-[bis(2-chloroethyl)amino]-4-chloro-1,3-thiazole-5-carbaldehyde

2-[bis(2-chloroethyl)amino]-4-chloro-1,3-thiazole-5-carbaldehyde (PubChem CID 155815840) has the molecular formula C8H9Cl3N2OS and a molecular weight of 287.60 g/mol. Its IUPAC name is 2-[bis(2-chloroethyl)amino]-4-chloro-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name2-[bis(2-chloroethyl)amino]-4-chloro-1,3-thiazole-5-carbaldehyde
PubChem CID155815840
Molecular FormulaC8H9Cl3N2OS
Molecular Weight287.60 g/mol
Exact Mass285.95
IUPAC Name2-[bis(2-chloroethyl)amino]-4-chloro-1,3-thiazole-5-carbaldehyde
SMILESO=Cc1sc(N(CCCl)CCCl)nc1Cl
InChIInChI=1S/C8H9Cl3N2OS/c9-1-3-13(4-2-10)8-12-7(11)6(5-14)15-8/h5H,1-4H2
InChIKeyRIDQQIALPHYOHG-UHFFFAOYSA-N
XLogP2.89
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.60
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-chloroethyl)amino]-4-chloro-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 2-[bis(2-chloroethyl)amino]-4-chloro-1,3-thiazole-5-carbaldehyde (CID 155815840) is 2-[bis(2-chloroethyl)amino]-4-chloro-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 2-[bis(2-chloroethyl)amino]-4-chloro-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 2-[bis(2-chloroethyl)amino]-4-chloro-1,3-thiazole-5-carbaldehyde is O=Cc1sc(N(CCCl)CCCl)nc1Cl.
What is the InChIKey of 2-[bis(2-chloroethyl)amino]-4-chloro-1,3-thiazole-5-carbaldehyde?
The InChIKey is RIDQQIALPHYOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9Cl3N2OS/c9-1-3-13(4-2-10)8-12-7(11)6(5-14)15-8/h5H,1-4H2.
What are the key properties of 2-[bis(2-chloroethyl)amino]-4-chloro-1,3-thiazole-5-carbaldehyde?
2-[bis(2-chloroethyl)amino]-4-chloro-1,3-thiazole-5-carbaldehyde has a molecular weight of 287.60 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-chloroethyl)amino]-4-chloro-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 155815840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).