4-chloro-1-(1,3-thiazol-4-ylmethyl)pyrrole-2-carboxylic acid

C9H7ClN2O2S — CID 114605462

IUPAC4-chloro-1-(1,3-thiazol-4-ylmethyl)pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(Cl)cn1Cc1cscn1
InChIInChI=1S/C9H7ClN2O2S/c10-6-1-8(9(13)14)12(2-6)3-7-4-15-5-11-7/h1-2,4-5H,3H2,(H,13,14)
InChIKeyKVLVYLMTQRPIJC-UHFFFAOYSA-N
MW242.69 g/mol
LogP2.34
Rot. Bonds3

About 4-chloro-1-(1,3-thiazol-4-ylmethyl)pyrrole-2-carboxylic acid

4-chloro-1-(1,3-thiazol-4-ylmethyl)pyrrole-2-carboxylic acid (PubChem CID 114605462) has the molecular formula C9H7ClN2O2S and a molecular weight of 242.69 g/mol. Its IUPAC name is 4-chloro-1-(1,3-thiazol-4-ylmethyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-chloro-1-(1,3-thiazol-4-ylmethyl)pyrrole-2-carboxylic acid
PubChem CID114605462
Molecular FormulaC9H7ClN2O2S
Molecular Weight242.69 g/mol
Exact Mass241.99
IUPAC Name4-chloro-1-(1,3-thiazol-4-ylmethyl)pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(Cl)cn1Cc1cscn1
InChIInChI=1S/C9H7ClN2O2S/c10-6-1-8(9(13)14)12(2-6)3-7-4-15-5-11-7/h1-2,4-5H,3H2,(H,13,14)
InChIKeyKVLVYLMTQRPIJC-UHFFFAOYSA-N
XLogP2.34
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.69
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(1,3-thiazol-4-ylmethyl)pyrrole-2-carboxylic acid?
The IUPAC name of 4-chloro-1-(1,3-thiazol-4-ylmethyl)pyrrole-2-carboxylic acid (CID 114605462) is 4-chloro-1-(1,3-thiazol-4-ylmethyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-chloro-1-(1,3-thiazol-4-ylmethyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 4-chloro-1-(1,3-thiazol-4-ylmethyl)pyrrole-2-carboxylic acid is O=C(O)c1cc(Cl)cn1Cc1cscn1.
What is the InChIKey of 4-chloro-1-(1,3-thiazol-4-ylmethyl)pyrrole-2-carboxylic acid?
The InChIKey is KVLVYLMTQRPIJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2O2S/c10-6-1-8(9(13)14)12(2-6)3-7-4-15-5-11-7/h1-2,4-5H,3H2,(H,13,14).
What are the key properties of 4-chloro-1-(1,3-thiazol-4-ylmethyl)pyrrole-2-carboxylic acid?
4-chloro-1-(1,3-thiazol-4-ylmethyl)pyrrole-2-carboxylic acid has a molecular weight of 242.69 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(1,3-thiazol-4-ylmethyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 114605462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).