N-methyl-1,1-dioxothiolan-3-amine;8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxylic acid

C20H22N4O5S2 — CID 67061693

IUPACN-methyl-1,1-dioxothiolan-3-amine;8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxylic acid
SMILESCNC1CCS(=O)(=O)C1.O=C(O)c1nc2c(s1)CCOc1cc(-c3cn[nH]c3)ccc1-2
InChIInChI=1S/C15H11N3O3S.C5H11NO2S/c19-15(20)14-18-13-10-2-1-8(9-6-16-17-7-9)5-11(10)21-4-3-12(13)22-14;1-6-5-2-3-9(7,8)4-5/h1-2,5-7H,3-4H2,(H,16,17)(H,19,20);5-6H,2-4H2,1H3
InChIKeyFGNKLIIRKRFZMS-UHFFFAOYSA-N
MW462.55 g/mol
LogP2.23
Rot. Bonds3

About N-methyl-1,1-dioxothiolan-3-amine;8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxylic acid

N-methyl-1,1-dioxothiolan-3-amine;8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxylic acid (PubChem CID 67061693) has the molecular formula C20H22N4O5S2 and a molecular weight of 462.55 g/mol. Its IUPAC name is N-methyl-1,1-dioxothiolan-3-amine;8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxylic acid.

Molecular Properties

Compound NameN-methyl-1,1-dioxothiolan-3-amine;8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxylic acid
PubChem CID67061693
Molecular FormulaC20H22N4O5S2
Molecular Weight462.55 g/mol
Exact Mass462.10
IUPAC NameN-methyl-1,1-dioxothiolan-3-amine;8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxylic acid
SMILESCNC1CCS(=O)(=O)C1.O=C(O)c1nc2c(s1)CCOc1cc(-c3cn[nH]c3)ccc1-2
InChIInChI=1S/C15H11N3O3S.C5H11NO2S/c19-15(20)14-18-13-10-2-1-8(9-6-16-17-7-9)5-11(10)21-4-3-12(13)22-14;1-6-5-2-3-9(7,8)4-5/h1-2,5-7H,3-4H2,(H,16,17)(H,19,20);5-6H,2-4H2,1H3
InChIKeyFGNKLIIRKRFZMS-UHFFFAOYSA-N
XLogP2.23
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1,1-dioxothiolan-3-amine;8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxylic acid?
The IUPAC name of N-methyl-1,1-dioxothiolan-3-amine;8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxylic acid (CID 67061693) is N-methyl-1,1-dioxothiolan-3-amine;8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxylic acid.
What is the SMILES notation for N-methyl-1,1-dioxothiolan-3-amine;8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxylic acid?
The canonical SMILES for N-methyl-1,1-dioxothiolan-3-amine;8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxylic acid is CNC1CCS(=O)(=O)C1.O=C(O)c1nc2c(s1)CCOc1cc(-c3cn[nH]c3)ccc1-2.
What is the InChIKey of N-methyl-1,1-dioxothiolan-3-amine;8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxylic acid?
The InChIKey is FGNKLIIRKRFZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O3S.C5H11NO2S/c19-15(20)14-18-13-10-2-1-8(9-6-16-17-7-9)5-11(10)21-4-3-12(13)22-14;1-6-5-2-3-9(7,8)4-5/h1-2,5-7H,3-4H2,(H,16,17)(H,19,20);5-6H,2-4H2,1H3.
What are the key properties of N-methyl-1,1-dioxothiolan-3-amine;8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxylic acid?
N-methyl-1,1-dioxothiolan-3-amine;8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxylic acid has a molecular weight of 462.55 g/mol, XLogP of 2.23, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1,1-dioxothiolan-3-amine;8-(1H-pyrazol-4-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxylic acid is sourced from PubChem (CID 67061693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).