ethyl [4-[5-(hydroxymethyl)thiophen-2-yl]-1,3-thiazol-2-yl]sulfanylformate

C11H11NO3S3 — CID 11833545

IUPACethyl [4-[5-(hydroxymethyl)thiophen-2-yl]-1,3-thiazol-2-yl]sulfanylformate
SMILESCCOC(=O)Sc1nc(-c2ccc(CO)s2)cs1
InChIInChI=1S/C11H11NO3S3/c1-2-15-11(14)18-10-12-8(6-16-10)9-4-3-7(5-13)17-9/h3-4,6,13H,2,5H2,1H3
InChIKeyPSXPTVGBMAVIGT-UHFFFAOYSA-N
MW301.41 g/mol
LogP3.61
Rot. Bonds4

About ethyl [4-[5-(hydroxymethyl)thiophen-2-yl]-1,3-thiazol-2-yl]sulfanylformate

ethyl [4-[5-(hydroxymethyl)thiophen-2-yl]-1,3-thiazol-2-yl]sulfanylformate (PubChem CID 11833545) has the molecular formula C11H11NO3S3 and a molecular weight of 301.41 g/mol. Its IUPAC name is ethyl [4-[5-(hydroxymethyl)thiophen-2-yl]-1,3-thiazol-2-yl]sulfanylformate.

Molecular Properties

Compound Nameethyl [4-[5-(hydroxymethyl)thiophen-2-yl]-1,3-thiazol-2-yl]sulfanylformate
PubChem CID11833545
Molecular FormulaC11H11NO3S3
Molecular Weight301.41 g/mol
Exact Mass300.99
IUPAC Nameethyl [4-[5-(hydroxymethyl)thiophen-2-yl]-1,3-thiazol-2-yl]sulfanylformate
SMILESCCOC(=O)Sc1nc(-c2ccc(CO)s2)cs1
InChIInChI=1S/C11H11NO3S3/c1-2-15-11(14)18-10-12-8(6-16-10)9-4-3-7(5-13)17-9/h3-4,6,13H,2,5H2,1H3
InChIKeyPSXPTVGBMAVIGT-UHFFFAOYSA-N
XLogP3.61
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]propan-1-ol
CID 170892793
2-methoxy-N-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]acetamide
CID 47014812
2-amino-N-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]acetamide;hydrochloride
CID 119275088
3-amino-N-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]propanamide
CID 119275087
[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]methanol
CID 54194493
2-(methylamino)-N-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]acetamide
CID 119696595
4-(4-ethoxyphenoxy)-N-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methyl]butanamide
CID 8940627
ethyl 2-[2-(5-ethylthiophen-2-yl)-1,3-thiazol-4-yl]acetate
CID 80573381
2-amino-3-methyl-N-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]pentanamide;hydrochloride
CID 119696612
diethyl 2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]propanedioate
CID 134066790
N-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methyl]-2-thiophen-2-ylacetamide
CID 8940367
3,5-dimethyl-N-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]benzamide
CID 27294304

Frequently Asked Questions

What is the IUPAC name of ethyl [4-[5-(hydroxymethyl)thiophen-2-yl]-1,3-thiazol-2-yl]sulfanylformate?
The IUPAC name of ethyl [4-[5-(hydroxymethyl)thiophen-2-yl]-1,3-thiazol-2-yl]sulfanylformate (CID 11833545) is ethyl [4-[5-(hydroxymethyl)thiophen-2-yl]-1,3-thiazol-2-yl]sulfanylformate.
What is the SMILES notation for ethyl [4-[5-(hydroxymethyl)thiophen-2-yl]-1,3-thiazol-2-yl]sulfanylformate?
The canonical SMILES for ethyl [4-[5-(hydroxymethyl)thiophen-2-yl]-1,3-thiazol-2-yl]sulfanylformate is CCOC(=O)Sc1nc(-c2ccc(CO)s2)cs1.
What is the InChIKey of ethyl [4-[5-(hydroxymethyl)thiophen-2-yl]-1,3-thiazol-2-yl]sulfanylformate?
The InChIKey is PSXPTVGBMAVIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3S3/c1-2-15-11(14)18-10-12-8(6-16-10)9-4-3-7(5-13)17-9/h3-4,6,13H,2,5H2,1H3.
What are the key properties of ethyl [4-[5-(hydroxymethyl)thiophen-2-yl]-1,3-thiazol-2-yl]sulfanylformate?
ethyl [4-[5-(hydroxymethyl)thiophen-2-yl]-1,3-thiazol-2-yl]sulfanylformate has a molecular weight of 301.41 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [4-[5-(hydroxymethyl)thiophen-2-yl]-1,3-thiazol-2-yl]sulfanylformate is sourced from PubChem (CID 11833545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).