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

C16H19N3O3S2 — CID 2940044

IUPAC4-amino-3-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide
SMILESCOc1ccc(-n2c(N)c(C(=O)NCC3CCCO3)sc2=S)cc1
InChIInChI=1S/C16H19N3O3S2/c1-21-11-6-4-10(5-7-11)19-14(17)13(24-16(19)23)15(20)18-9-12-3-2-8-22-12/h4-7,12H,2-3,8-9,17H2,1H3,(H,18,20)
InChIKeyXNDIEOGKDXWSBU-UHFFFAOYSA-N
MW365.48 g/mol
LogP2.77
Rot. Bonds5

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

4-amino-3-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide (PubChem CID 2940044) has the molecular formula C16H19N3O3S2 and a molecular weight of 365.48 g/mol. Its IUPAC name is 4-amino-3-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-amino-3-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide
PubChem CID2940044
Molecular FormulaC16H19N3O3S2
Molecular Weight365.48 g/mol
Exact Mass365.09
IUPAC Name4-amino-3-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide
SMILESCOc1ccc(-n2c(N)c(C(=O)NCC3CCCO3)sc2=S)cc1
InChIInChI=1S/C16H19N3O3S2/c1-21-11-6-4-10(5-7-11)19-14(17)13(24-16(19)23)15(20)18-9-12-3-2-8-22-12/h4-7,12H,2-3,8-9,17H2,1H3,(H,18,20)
InChIKeyXNDIEOGKDXWSBU-UHFFFAOYSA-N
XLogP2.77
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 52.77
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

4-amino-3-(4-ethoxyphenyl)-N-(2-oxolanylmethyl)-2-sulfanylidene-5-thiazolecarboxamide
CID 2938449
4-amino-N-(4-methoxyphenyl)-2-sulfanylidene-3H-1,3-thiazole-5-carboxamide
CID 679173
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
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-{[3-(4-Ethoxyphenyl)-7-oxo-2-sulfanylidene-2H,3H,6H,7H-[1,3]thiazolo[4,5-D]pyrimidin-5-YL]sulfanyl}-N-[(oxolan-2-YL)methyl]acetamide
CID 135468406
2-{[3-(4-ethoxyphenyl)-7-oxo-2-thioxo-2,3,6,7-tetrahydro[1,3]thiazolo[4,5-d]pyrimidin-5-yl]thio}-N,N-dipropylacetamide
CID 135472741
4-Amino-3-phenyl-2-thioxo-2,3-dihydro-thiazole-5-carboxylic acid 4-methoxy-benzylamide
CID 1988293

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-amino-3-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide (CID 2940044) is 4-amino-3-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-amino-3-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-amino-3-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide is COc1ccc(-n2c(N)c(C(=O)NCC3CCCO3)sc2=S)cc1.
What is the InChIKey of 4-amino-3-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide?
The InChIKey is XNDIEOGKDXWSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S2/c1-21-11-6-4-10(5-7-11)19-14(17)13(24-16(19)23)15(20)18-9-12-3-2-8-22-12/h4-7,12H,2-3,8-9,17H2,1H3,(H,18,20).
What are the key properties of 4-amino-3-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide?
4-amino-3-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide has a molecular weight of 365.48 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 2940044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).