4-amino-3-(4-ethoxyphenyl)-N-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide

C17H21N3O3S2 — CID 2938449

IUPAC4-amino-3-(4-ethoxyphenyl)-N-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide
SMILESCCOc1ccc(-n2c(N)c(C(=O)NCC3CCCO3)sc2=S)cc1
InChIInChI=1S/C17H21N3O3S2/c1-2-22-12-7-5-11(6-8-12)20-15(18)14(25-17(20)24)16(21)19-10-13-4-3-9-23-13/h5-8,13H,2-4,9-10,18H2,1H3,(H,19,21)
InChIKeySJAIZBBQKZMZCM-UHFFFAOYSA-N
MW379.51 g/mol
LogP3.16
Rot. Bonds6

About 4-amino-3-(4-ethoxyphenyl)-N-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide

4-amino-3-(4-ethoxyphenyl)-N-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide (PubChem CID 2938449) has the molecular formula C17H21N3O3S2 and a molecular weight of 379.51 g/mol. Its IUPAC name is 4-amino-3-(4-ethoxyphenyl)-N-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-amino-3-(4-ethoxyphenyl)-N-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide
PubChem CID2938449
Molecular FormulaC17H21N3O3S2
Molecular Weight379.51 g/mol
Exact Mass379.10
IUPAC Name4-amino-3-(4-ethoxyphenyl)-N-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide
SMILESCCOc1ccc(-n2c(N)c(C(=O)NCC3CCCO3)sc2=S)cc1
InChIInChI=1S/C17H21N3O3S2/c1-2-22-12-7-5-11(6-8-12)20-15(18)14(25-17(20)24)16(21)19-10-13-4-3-9-23-13/h5-8,13H,2-4,9-10,18H2,1H3,(H,19,21)
InChIKeySJAIZBBQKZMZCM-UHFFFAOYSA-N
XLogP3.16
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_B(17)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(4-ethoxyphenyl)-N'-[3-(1-pyrrolidinyl)propyl]urea
CID 2198296
4-Amino-3-(2-ethoxyphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide
CID 3571647
4-amino-3-(4-ethoxyphenyl)-N-(2-furylmethyl)-2-thioxo-2,3-dihydro-1,3-thiazole-5-carboxamide
CID 1301315
[4-Amino-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 1545986
4-amino-3-(4-methoxyphenyl)-N-(tetrahydro-2-furanylmethyl)-2-thioxo-2,3-dihydro-1,3-thiazole-5-carboxamide
CID 2940044
1-N-(4-ethoxyphenyl)-2-N-(oxolan-2-ylmethyl)pyrrolidine-1,2-dicarboxamide
CID 3230270
3-allyl-4-amino-N-(2-methoxyphenyl)-2-thioxo-2,3-dihydro-1,3-thiazole-5-carboxamide
CID 3240288
4-amino-3-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazole-5-carboxamide
CID 3795408
2-[[3-(4-methoxyphenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 4064749
4-Amino-3-(2-ethoxyphenyl)-N-(4-fluorophenyl)-2-sulfanylidene-2,3-dihydro-1,3-thiazole-5-carboxamide
CID 4082361
4-Amino-N-butyl-3-(2-methoxyphenyl)-2-sulfanylidene-2,3-dihydro-1,3-thiazole-5-carboxamide
CID 4278231
2-cyano-2-(5-((4-(2-(dimethylamino)ethoxy)phenylamino)methylene)-3-ethyl-4-oxothiazolidin-2-ylidene)-N-ethynylacetamide
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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(4-ethoxyphenyl)-N-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-amino-3-(4-ethoxyphenyl)-N-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide (CID 2938449) is 4-amino-3-(4-ethoxyphenyl)-N-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-amino-3-(4-ethoxyphenyl)-N-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-amino-3-(4-ethoxyphenyl)-N-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide is CCOc1ccc(-n2c(N)c(C(=O)NCC3CCCO3)sc2=S)cc1.
What is the InChIKey of 4-amino-3-(4-ethoxyphenyl)-N-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide?
The InChIKey is SJAIZBBQKZMZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S2/c1-2-22-12-7-5-11(6-8-12)20-15(18)14(25-17(20)24)16(21)19-10-13-4-3-9-23-13/h5-8,13H,2-4,9-10,18H2,1H3,(H,19,21).
What are the key properties of 4-amino-3-(4-ethoxyphenyl)-N-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide?
4-amino-3-(4-ethoxyphenyl)-N-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide has a molecular weight of 379.51 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(4-ethoxyphenyl)-N-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 2938449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).