2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylacetamide

C21H18N6O2S2 — CID 4828551

IUPAC2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylacetamide
SMILESC=CCN(C(=O)CSc1nnnn1-c1ccc(O)cc1)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C21H18N6O2S2/c1-2-12-26(20-22-18(13-30-20)15-6-4-3-5-7-15)19(29)14-31-21-23-24-25-27(21)16-8-10-17(28)11-9-16/h2-11,13,28H,1,12,14H2
InChIKeyZHEMNYCTUBLXOJ-UHFFFAOYSA-N
MW450.55 g/mol
LogP3.80
Rot. Bonds8

About 2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylacetamide

2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylacetamide (PubChem CID 4828551) has the molecular formula C21H18N6O2S2 and a molecular weight of 450.55 g/mol. Its IUPAC name is 2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylacetamide
PubChem CID4828551
Molecular FormulaC21H18N6O2S2
Molecular Weight450.55 g/mol
Exact Mass450.09
IUPAC Name2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylacetamide
SMILESC=CCN(C(=O)CSc1nnnn1-c1ccc(O)cc1)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C21H18N6O2S2/c1-2-12-26(20-22-18(13-30-20)15-6-4-3-5-7-15)19(29)14-31-21-23-24-25-27(21)16-8-10-17(28)11-9-16/h2-11,13,28H,1,12,14H2
InChIKeyZHEMNYCTUBLXOJ-UHFFFAOYSA-N
XLogP3.80
TPSA97.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.55
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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-(1H-benzimidazol-2-ylsulfanyl)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylacetamide
CID 4851515
N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylbenzamide
CID 2675968
4-[5-[2-oxo-3-(4-phenyl-1,3-thiazol-2-yl)propyl]sulfanyltetrazol-1-yl]benzoic acid
CID 163542926
[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)-prop-2-enylamino]ethyl] 3-hydroxybenzoate
CID 7483824
4-(2,5-dioxopyrrolidin-1-yl)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylbenzamide
CID 29441723
2-(1-phenylpyrazol-4-yl)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylacetamide
CID 31842307
4-methyl-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylbenzamide
CID 2675971
2-(2-methoxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylacetamide
CID 8840087
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N,N-bis(prop-2-enyl)acetamide
CID 78761371
2-[(2-chlorophenyl)methoxy]-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylacetamide
CID 55770494
N-[4-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-phenylacetamide
CID 4825410

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylacetamide?
The IUPAC name of 2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylacetamide (CID 4828551) is 2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylacetamide.
What is the SMILES notation for 2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylacetamide?
The canonical SMILES for 2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylacetamide is C=CCN(C(=O)CSc1nnnn1-c1ccc(O)cc1)c1nc(-c2ccccc2)cs1.
What is the InChIKey of 2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylacetamide?
The InChIKey is ZHEMNYCTUBLXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O2S2/c1-2-12-26(20-22-18(13-30-20)15-6-4-3-5-7-15)19(29)14-31-21-23-24-25-27(21)16-8-10-17(28)11-9-16/h2-11,13,28H,1,12,14H2.
What are the key properties of 2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylacetamide?
2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylacetamide has a molecular weight of 450.55 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanyl-N-(4-phenyl-1,3-thiazol-2-yl)-N-prop-2-enylacetamide is sourced from PubChem (CID 4828551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).