4-chloro-1-ethyl-N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]pyrrole-2-carboxamide

C14H14ClN3O2S — CID 60802989

IUPAC4-chloro-1-ethyl-N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]pyrrole-2-carboxamide
SMILESCCn1cc(Cl)cc1C(=O)Nc1ncc(C#CCCO)s1
InChIInChI=1S/C14H14ClN3O2S/c1-2-18-9-10(15)7-12(18)13(20)17-14-16-8-11(21-14)5-3-4-6-19/h7-9,19H,2,4,6H2,1H3,(H,16,17,20)
InChIKeyGYFHLEHSDLNZKL-UHFFFAOYSA-N
MW323.81 g/mol
LogP2.60
Rot. Bonds4

About 4-chloro-1-ethyl-N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]pyrrole-2-carboxamide

4-chloro-1-ethyl-N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]pyrrole-2-carboxamide (PubChem CID 60802989) has the molecular formula C14H14ClN3O2S and a molecular weight of 323.81 g/mol. Its IUPAC name is 4-chloro-1-ethyl-N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-chloro-1-ethyl-N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]pyrrole-2-carboxamide
PubChem CID60802989
Molecular FormulaC14H14ClN3O2S
Molecular Weight323.81 g/mol
Exact Mass323.05
IUPAC Name4-chloro-1-ethyl-N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]pyrrole-2-carboxamide
SMILESCCn1cc(Cl)cc1C(=O)Nc1ncc(C#CCCO)s1
InChIInChI=1S/C14H14ClN3O2S/c1-2-18-9-10(15)7-12(18)13(20)17-14-16-8-11(21-14)5-3-4-6-19/h7-9,19H,2,4,6H2,1H3,(H,16,17,20)
InChIKeyGYFHLEHSDLNZKL-UHFFFAOYSA-N
XLogP2.60
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.81
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-2-methylpyrazole-3-carboxamide
CID 54922908
3-chloro-4-hydroxy-N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]benzamide
CID 60804564
5-cyano-N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]pyridine-2-carboxamide
CID 63724606
5-fluoro-N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]pyridine-2-carboxamide
CID 104639390
N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]thiadiazole-4-carboxamide
CID 65215906
5-hydroxy-N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]pyridine-3-carboxamide
CID 63852076
2-hydroxy-N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-4-methylbenzamide
CID 60805098
2,5-dihydroxy-N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]benzamide
CID 107725427
2-(dimethylamino)-N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]acetamide
CID 114040448
N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]thiophene-3-carboxamide
CID 60803344
N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-2,3-dimethylbenzamide
CID 60803347
N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]-2-methoxypropanamide
CID 113374796

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-ethyl-N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]pyrrole-2-carboxamide?
The IUPAC name of 4-chloro-1-ethyl-N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]pyrrole-2-carboxamide (CID 60802989) is 4-chloro-1-ethyl-N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]pyrrole-2-carboxamide.
What is the SMILES notation for 4-chloro-1-ethyl-N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]pyrrole-2-carboxamide?
The canonical SMILES for 4-chloro-1-ethyl-N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]pyrrole-2-carboxamide is CCn1cc(Cl)cc1C(=O)Nc1ncc(C#CCCO)s1.
What is the InChIKey of 4-chloro-1-ethyl-N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]pyrrole-2-carboxamide?
The InChIKey is GYFHLEHSDLNZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O2S/c1-2-18-9-10(15)7-12(18)13(20)17-14-16-8-11(21-14)5-3-4-6-19/h7-9,19H,2,4,6H2,1H3,(H,16,17,20).
What are the key properties of 4-chloro-1-ethyl-N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]pyrrole-2-carboxamide?
4-chloro-1-ethyl-N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]pyrrole-2-carboxamide has a molecular weight of 323.81 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-ethyl-N-[5-(4-hydroxybut-1-ynyl)-1,3-thiazol-2-yl]pyrrole-2-carboxamide is sourced from PubChem (CID 60802989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).