(4-ethoxycarbonyl-1,3-thiazol-2-yl)-thiophen-2-ylmethanesulfinate

C11H10NO4S3- — CID 69414729

IUPAC(4-ethoxycarbonyl-1,3-thiazol-2-yl)-thiophen-2-ylmethanesulfinate
SMILESCCOC(=O)c1csc(C(c2cccs2)S(=O)[O-])n1
InChIInChI=1S/C11H11NO4S3/c1-2-16-11(13)7-6-18-10(12-7)9(19(14)15)8-4-3-5-17-8/h3-6,9H,2H2,1H3,(H,14,15)/p-1
InChIKeyYFRNKXYIZMGMII-UHFFFAOYSA-M
MW316.41 g/mol
LogP2.35
Rot. Bonds5

About (4-ethoxycarbonyl-1,3-thiazol-2-yl)-thiophen-2-ylmethanesulfinate

(4-ethoxycarbonyl-1,3-thiazol-2-yl)-thiophen-2-ylmethanesulfinate (PubChem CID 69414729) has the molecular formula C11H10NO4S3- and a molecular weight of 316.41 g/mol. Its IUPAC name is (4-ethoxycarbonyl-1,3-thiazol-2-yl)-thiophen-2-ylmethanesulfinate.

Molecular Properties

Compound Name(4-ethoxycarbonyl-1,3-thiazol-2-yl)-thiophen-2-ylmethanesulfinate
PubChem CID69414729
Molecular FormulaC11H10NO4S3-
Molecular Weight316.41 g/mol
Exact Mass315.98
IUPAC Name(4-ethoxycarbonyl-1,3-thiazol-2-yl)-thiophen-2-ylmethanesulfinate
SMILESCCOC(=O)c1csc(C(c2cccs2)S(=O)[O-])n1
InChIInChI=1S/C11H11NO4S3/c1-2-16-11(13)7-6-18-10(12-7)9(19(14)15)8-4-3-5-17-8/h3-6,9H,2H2,1H3,(H,14,15)/p-1
InChIKeyYFRNKXYIZMGMII-UHFFFAOYSA-M
XLogP2.35
TPSA79.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(3-amino-1,2-dihydroxy-3-oxopropyl)-1,3-thiazole-4-carboxylate
CID 171868599
ethyl 2-[amino-(2-methoxyphenyl)methyl]-1,3-thiazole-4-carboxylate
CID 82045364
ethyl 2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-1,3-thiazole-4-carboxylate
CID 171864491
ethyl 2-[amino-(4-chlorophenyl)methyl]-1,3-thiazole-4-carboxylate
CID 82045361
ethyl 2-(1,2-dihydroxy-4-sulfanylbutyl)-1,3-thiazole-4-carboxylate
CID 171874528
ethyl 2-[amino-(3-chlorophenyl)methyl]-1,3-thiazole-4-carboxylate
CID 82045366
ethyl 2-(2,6-dichloroanilino)-1,3-thiazole-4-carboxylate
CID 80568594
ethyl 2-[amino-(3-methoxyphenyl)methyl]-1,3-thiazole-4-carboxylate
CID 82045365
ethyl 2-(1-amino-2-methylpropyl)-1,3-thiazole-4-carboxylate;2,2,2-trifluoroacetate
CID 171922201
ethyl 2-anilino-1,3-thiazole-4-carboxylate
CID 15053537
ethyl 2-[(6-methyl-2-pyridinyl)amino]-1,3-thiazole-4-carboxylate
CID 52903989
4-[(1S)-1-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-2-[4-(sulfinatoamino)phenyl]ethyl]-2-thiophen-2-yl-1,3-thiazole
CID 154970856

Frequently Asked Questions

What is the IUPAC name of (4-ethoxycarbonyl-1,3-thiazol-2-yl)-thiophen-2-ylmethanesulfinate?
The IUPAC name of (4-ethoxycarbonyl-1,3-thiazol-2-yl)-thiophen-2-ylmethanesulfinate (CID 69414729) is (4-ethoxycarbonyl-1,3-thiazol-2-yl)-thiophen-2-ylmethanesulfinate.
What is the SMILES notation for (4-ethoxycarbonyl-1,3-thiazol-2-yl)-thiophen-2-ylmethanesulfinate?
The canonical SMILES for (4-ethoxycarbonyl-1,3-thiazol-2-yl)-thiophen-2-ylmethanesulfinate is CCOC(=O)c1csc(C(c2cccs2)S(=O)[O-])n1.
What is the InChIKey of (4-ethoxycarbonyl-1,3-thiazol-2-yl)-thiophen-2-ylmethanesulfinate?
The InChIKey is YFRNKXYIZMGMII-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H11NO4S3/c1-2-16-11(13)7-6-18-10(12-7)9(19(14)15)8-4-3-5-17-8/h3-6,9H,2H2,1H3,(H,14,15)/p-1.
What are the key properties of (4-ethoxycarbonyl-1,3-thiazol-2-yl)-thiophen-2-ylmethanesulfinate?
(4-ethoxycarbonyl-1,3-thiazol-2-yl)-thiophen-2-ylmethanesulfinate has a molecular weight of 316.41 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxycarbonyl-1,3-thiazol-2-yl)-thiophen-2-ylmethanesulfinate is sourced from PubChem (CID 69414729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).