2-[2-[[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl]sulfanylacetic acid

C18H17N3O3S2 — CID 17271420

IUPAC2-[2-[[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl]sulfanylacetic acid
SMILESC=CCN(C(=O)CSCC(=O)O)c1nc(-c2c[nH]c3ccccc23)cs1
InChIInChI=1S/C18H17N3O3S2/c1-2-7-21(16(22)10-25-11-17(23)24)18-20-15(9-26-18)13-8-19-14-6-4-3-5-12(13)14/h2-6,8-9,19H,1,7,10-11H2,(H,23,24)
InChIKeyLGHBLKXCDFIWAS-UHFFFAOYSA-N
MW387.49 g/mol
LogP3.63
Rot. Bonds8

About 2-[2-[[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl]sulfanylacetic acid

2-[2-[[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 17271420) has the molecular formula C18H17N3O3S2 and a molecular weight of 387.49 g/mol. Its IUPAC name is 2-[2-[[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl]sulfanylacetic acid
PubChem CID17271420
Molecular FormulaC18H17N3O3S2
Molecular Weight387.49 g/mol
Exact Mass387.07
IUPAC Name2-[2-[[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl]sulfanylacetic acid
SMILESC=CCN(C(=O)CSCC(=O)O)c1nc(-c2c[nH]c3ccccc23)cs1
InChIInChI=1S/C18H17N3O3S2/c1-2-7-21(16(22)10-25-11-17(23)24)18-20-15(9-26-18)13-8-19-14-6-4-3-5-12(13)14/h2-6,8-9,19H,1,7,10-11H2,(H,23,24)
InChIKeyLGHBLKXCDFIWAS-UHFFFAOYSA-N
XLogP3.63
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-hydroxyethylsulfanyl)-N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-N-prop-2-enylacetamide
CID 17271418
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
O-ethyl [2-[[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl]sulfanylmethanethioate
CID 17271421
2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylacetamide
CID 4851515
2-benzyl-4-(1H-indol-3-yl)-1,3-thiazole
CID 963414
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylacetamide
CID 4828424
N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylbenzamide
CID 2675968
2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylacetamide
CID 4828551
2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylacetamide
CID 31955898
2-(4-methoxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylacetamide
CID 2675972
2-[4-(1H-indol-3-yl)pyrimidin-2-yl]acetic acid
CID 82481705
3-(4-oxocinnolin-1-yl)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylpropanamide
CID 134015424

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl]sulfanylacetic acid (CID 17271420) is 2-[2-[[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl]sulfanylacetic acid is C=CCN(C(=O)CSCC(=O)O)c1nc(-c2c[nH]c3ccccc23)cs1.
What is the InChIKey of 2-[2-[[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is LGHBLKXCDFIWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S2/c1-2-7-21(16(22)10-25-11-17(23)24)18-20-15(9-26-18)13-8-19-14-6-4-3-5-12(13)14/h2-6,8-9,19H,1,7,10-11H2,(H,23,24).
What are the key properties of 2-[2-[[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl]sulfanylacetic acid?
2-[2-[[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 387.49 g/mol, XLogP of 3.63, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 17271420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).