2-(2-hydroxyethylsulfanyl)-N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-N-prop-2-enylacetamide

C18H19N3O2S2 — CID 17271418

IUPAC2-(2-hydroxyethylsulfanyl)-N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-N-prop-2-enylacetamide
SMILESC=CCN(C(=O)CSCCO)c1nc(-c2c[nH]c3ccccc23)cs1
InChIInChI=1S/C18H19N3O2S2/c1-2-7-21(17(23)12-24-9-8-22)18-20-16(11-25-18)14-10-19-15-6-4-3-5-13(14)15/h2-6,10-11,19,22H,1,7-9,12H2
InChIKeyNMUQECXMCCRAEE-UHFFFAOYSA-N
MW373.50 g/mol
LogP3.54
Rot. Bonds8

About 2-(2-hydroxyethylsulfanyl)-N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-N-prop-2-enylacetamide

2-(2-hydroxyethylsulfanyl)-N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-N-prop-2-enylacetamide (PubChem CID 17271418) has the molecular formula C18H19N3O2S2 and a molecular weight of 373.50 g/mol. Its IUPAC name is 2-(2-hydroxyethylsulfanyl)-N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-(2-hydroxyethylsulfanyl)-N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-N-prop-2-enylacetamide
PubChem CID17271418
Molecular FormulaC18H19N3O2S2
Molecular Weight373.50 g/mol
Exact Mass373.09
IUPAC Name2-(2-hydroxyethylsulfanyl)-N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-N-prop-2-enylacetamide
SMILESC=CCN(C(=O)CSCCO)c1nc(-c2c[nH]c3ccccc23)cs1
InChIInChI=1S/C18H19N3O2S2/c1-2-7-21(17(23)12-24-9-8-22)18-20-16(11-25-18)14-10-19-15-6-4-3-5-13(14)15/h2-6,10-11,19,22H,1,7-9,12H2
InChIKeyNMUQECXMCCRAEE-UHFFFAOYSA-N
XLogP3.54
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl]sulfanylacetic acid
CID 17271420
O-ethyl [2-[[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl]sulfanylmethanethioate
CID 17271421
N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-N-prop-2-enyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 17271438
2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylacetamide
CID 4851515
2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-bis(prop-2-enyl)acetamide
CID 135710119
2-benzyl-4-(1H-indol-3-yl)-1,3-thiazole
CID 963414
3-(4-oxocinnolin-1-yl)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylpropanamide
CID 134015424
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylacetamide
CID 4828424
2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylacetamide
CID 4828551
N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylbenzamide
CID 2675968
2-(4-methoxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylacetamide
CID 2675972
2-(1-phenylpyrazol-4-yl)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylacetamide
CID 31842307

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethylsulfanyl)-N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-N-prop-2-enylacetamide?
The IUPAC name of 2-(2-hydroxyethylsulfanyl)-N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-N-prop-2-enylacetamide (CID 17271418) is 2-(2-hydroxyethylsulfanyl)-N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-N-prop-2-enylacetamide.
What is the SMILES notation for 2-(2-hydroxyethylsulfanyl)-N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-N-prop-2-enylacetamide?
The canonical SMILES for 2-(2-hydroxyethylsulfanyl)-N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-N-prop-2-enylacetamide is C=CCN(C(=O)CSCCO)c1nc(-c2c[nH]c3ccccc23)cs1.
What is the InChIKey of 2-(2-hydroxyethylsulfanyl)-N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-N-prop-2-enylacetamide?
The InChIKey is NMUQECXMCCRAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S2/c1-2-7-21(17(23)12-24-9-8-22)18-20-16(11-25-18)14-10-19-15-6-4-3-5-13(14)15/h2-6,10-11,19,22H,1,7-9,12H2.
What are the key properties of 2-(2-hydroxyethylsulfanyl)-N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-N-prop-2-enylacetamide?
2-(2-hydroxyethylsulfanyl)-N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-N-prop-2-enylacetamide has a molecular weight of 373.50 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethylsulfanyl)-N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-N-prop-2-enylacetamide is sourced from PubChem (CID 17271418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).