2-chloro-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enal

C7H6ClNOS — CID 57124336

IUPAC2-chloro-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enal
SMILESCc1nc(C=C(Cl)C=O)cs1
InChIInChI=1S/C7H6ClNOS/c1-5-9-7(4-11-5)2-6(8)3-10/h2-4H,1H3
InChIKeyVEFCKGKBKIYHKO-UHFFFAOYSA-N
MW187.65 g/mol
LogP2.23
Rot. Bonds2

About 2-chloro-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enal

2-chloro-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enal (PubChem CID 57124336) has the molecular formula C7H6ClNOS and a molecular weight of 187.65 g/mol. Its IUPAC name is 2-chloro-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enal.

Molecular Properties

Compound Name2-chloro-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enal
PubChem CID57124336
Molecular FormulaC7H6ClNOS
Molecular Weight187.65 g/mol
Exact Mass186.99
IUPAC Name2-chloro-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enal
SMILESCc1nc(C=C(Cl)C=O)cs1
InChIInChI=1S/C7H6ClNOS/c1-5-9-7(4-11-5)2-6(8)3-10/h2-4H,1H3
InChIKeyVEFCKGKBKIYHKO-UHFFFAOYSA-N
XLogP2.23
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.65
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enal?
The IUPAC name of 2-chloro-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enal (CID 57124336) is 2-chloro-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enal.
What is the SMILES notation for 2-chloro-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enal?
The canonical SMILES for 2-chloro-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enal is Cc1nc(C=C(Cl)C=O)cs1.
What is the InChIKey of 2-chloro-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enal?
The InChIKey is VEFCKGKBKIYHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClNOS/c1-5-9-7(4-11-5)2-6(8)3-10/h2-4H,1H3.
What are the key properties of 2-chloro-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enal?
2-chloro-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enal has a molecular weight of 187.65 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enal is sourced from PubChem (CID 57124336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).