2-[[cyclopentylmethyl-(4-methylsulfonylphenyl)carbamoyl]amino]-5-[(2-ethoxy-2-oxoethyl)-sulfinatoamino]-1,3-thiazole

C21H27N4O7S3- — CID 91435114

IUPAC2-[[cyclopentylmethyl-(4-methylsulfonylphenyl)carbamoyl]amino]-5-[(2-ethoxy-2-oxoethyl)-sulfinatoamino]-1,3-thiazole
SMILESCCOC(=O)CN(c1cnc(NC(=O)N(CC2CCCC2)c2ccc(S(C)(=O)=O)cc2)s1)S(=O)[O-]
InChIInChI=1S/C21H28N4O7S3/c1-3-32-19(26)14-25(34(28)29)18-12-22-20(33-18)23-21(27)24(13-15-6-4-5-7-15)16-8-10-17(11-9-16)35(2,30)31/h8-12,15H,3-7,13-14H2,1-2H3,(H,28,29)(H,22,23,27)/p-1
InChIKeyQIUCIDWYXGHYSY-UHFFFAOYSA-M
MW543.67 g/mol
LogP2.94
Rot. Bonds10

About 2-[[cyclopentylmethyl-(4-methylsulfonylphenyl)carbamoyl]amino]-5-[(2-ethoxy-2-oxoethyl)-sulfinatoamino]-1,3-thiazole

2-[[cyclopentylmethyl-(4-methylsulfonylphenyl)carbamoyl]amino]-5-[(2-ethoxy-2-oxoethyl)-sulfinatoamino]-1,3-thiazole (PubChem CID 91435114) has the molecular formula C21H27N4O7S3- and a molecular weight of 543.67 g/mol. Its IUPAC name is 2-[[cyclopentylmethyl-(4-methylsulfonylphenyl)carbamoyl]amino]-5-[(2-ethoxy-2-oxoethyl)-sulfinatoamino]-1,3-thiazole.

Molecular Properties

Compound Name2-[[cyclopentylmethyl-(4-methylsulfonylphenyl)carbamoyl]amino]-5-[(2-ethoxy-2-oxoethyl)-sulfinatoamino]-1,3-thiazole
PubChem CID91435114
Molecular FormulaC21H27N4O7S3-
Molecular Weight543.67 g/mol
Exact Mass543.10
IUPAC Name2-[[cyclopentylmethyl-(4-methylsulfonylphenyl)carbamoyl]amino]-5-[(2-ethoxy-2-oxoethyl)-sulfinatoamino]-1,3-thiazole
SMILESCCOC(=O)CN(c1cnc(NC(=O)N(CC2CCCC2)c2ccc(S(C)(=O)=O)cc2)s1)S(=O)[O-]
InChIInChI=1S/C21H28N4O7S3/c1-3-32-19(26)14-25(34(28)29)18-12-22-20(33-18)23-21(27)24(13-15-6-4-5-7-15)16-8-10-17(11-9-16)35(2,30)31/h8-12,15H,3-7,13-14H2,1-2H3,(H,28,29)(H,22,23,27)/p-1
InChIKeyQIUCIDWYXGHYSY-UHFFFAOYSA-M
XLogP2.94
TPSA149.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.67
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[cyclopentylmethyl-(4-methylsulfonylphenyl)carbamoyl]amino]-5-[(2-ethoxy-2-oxoethyl)-sulfinatoamino]-1,3-thiazole?
The IUPAC name of 2-[[cyclopentylmethyl-(4-methylsulfonylphenyl)carbamoyl]amino]-5-[(2-ethoxy-2-oxoethyl)-sulfinatoamino]-1,3-thiazole (CID 91435114) is 2-[[cyclopentylmethyl-(4-methylsulfonylphenyl)carbamoyl]amino]-5-[(2-ethoxy-2-oxoethyl)-sulfinatoamino]-1,3-thiazole.
What is the SMILES notation for 2-[[cyclopentylmethyl-(4-methylsulfonylphenyl)carbamoyl]amino]-5-[(2-ethoxy-2-oxoethyl)-sulfinatoamino]-1,3-thiazole?
The canonical SMILES for 2-[[cyclopentylmethyl-(4-methylsulfonylphenyl)carbamoyl]amino]-5-[(2-ethoxy-2-oxoethyl)-sulfinatoamino]-1,3-thiazole is CCOC(=O)CN(c1cnc(NC(=O)N(CC2CCCC2)c2ccc(S(C)(=O)=O)cc2)s1)S(=O)[O-].
What is the InChIKey of 2-[[cyclopentylmethyl-(4-methylsulfonylphenyl)carbamoyl]amino]-5-[(2-ethoxy-2-oxoethyl)-sulfinatoamino]-1,3-thiazole?
The InChIKey is QIUCIDWYXGHYSY-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H28N4O7S3/c1-3-32-19(26)14-25(34(28)29)18-12-22-20(33-18)23-21(27)24(13-15-6-4-5-7-15)16-8-10-17(11-9-16)35(2,30)31/h8-12,15H,3-7,13-14H2,1-2H3,(H,28,29)(H,22,23,27)/p-1.
What are the key properties of 2-[[cyclopentylmethyl-(4-methylsulfonylphenyl)carbamoyl]amino]-5-[(2-ethoxy-2-oxoethyl)-sulfinatoamino]-1,3-thiazole?
2-[[cyclopentylmethyl-(4-methylsulfonylphenyl)carbamoyl]amino]-5-[(2-ethoxy-2-oxoethyl)-sulfinatoamino]-1,3-thiazole has a molecular weight of 543.67 g/mol, XLogP of 2.94, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyclopentylmethyl-(4-methylsulfonylphenyl)carbamoyl]amino]-5-[(2-ethoxy-2-oxoethyl)-sulfinatoamino]-1,3-thiazole is sourced from PubChem (CID 91435114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).