2-[cyclopropyl(sulfinato)amino]-4-[[[4-(6-ethoxypyrazin-2-yl)-2-fluorobenzoyl]amino]methyl]-1,3-thiazole

C20H19FN5O4S2- — CID 166881168

IUPAC2-[cyclopropyl(sulfinato)amino]-4-[[[4-(6-ethoxypyrazin-2-yl)-2-fluorobenzoyl]amino]methyl]-1,3-thiazole
SMILESCCOc1cncc(-c2ccc(C(=O)NCc3csc(N(C4CC4)S(=O)[O-])n3)c(F)c2)n1
InChIInChI=1S/C20H20FN5O4S2/c1-2-30-18-10-22-9-17(25-18)12-3-6-15(16(21)7-12)19(27)23-8-13-11-31-20(24-13)26(32(28)29)14-4-5-14/h3,6-7,9-11,14H,2,4-5,8H2,1H3,(H,23,27)(H,28,29)/p-1
InChIKeyVGVYYEGQAMNGFX-UHFFFAOYSA-M
MW476.54 g/mol
LogP2.83
Rot. Bonds9

About 2-[cyclopropyl(sulfinato)amino]-4-[[[4-(6-ethoxypyrazin-2-yl)-2-fluorobenzoyl]amino]methyl]-1,3-thiazole

2-[cyclopropyl(sulfinato)amino]-4-[[[4-(6-ethoxypyrazin-2-yl)-2-fluorobenzoyl]amino]methyl]-1,3-thiazole (PubChem CID 166881168) has the molecular formula C20H19FN5O4S2- and a molecular weight of 476.54 g/mol. Its IUPAC name is 2-[cyclopropyl(sulfinato)amino]-4-[[[4-(6-ethoxypyrazin-2-yl)-2-fluorobenzoyl]amino]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[cyclopropyl(sulfinato)amino]-4-[[[4-(6-ethoxypyrazin-2-yl)-2-fluorobenzoyl]amino]methyl]-1,3-thiazole
PubChem CID166881168
Molecular FormulaC20H19FN5O4S2-
Molecular Weight476.54 g/mol
Exact Mass476.09
IUPAC Name2-[cyclopropyl(sulfinato)amino]-4-[[[4-(6-ethoxypyrazin-2-yl)-2-fluorobenzoyl]amino]methyl]-1,3-thiazole
SMILESCCOc1cncc(-c2ccc(C(=O)NCc3csc(N(C4CC4)S(=O)[O-])n3)c(F)c2)n1
InChIInChI=1S/C20H20FN5O4S2/c1-2-30-18-10-22-9-17(25-18)12-3-6-15(16(21)7-12)19(27)23-8-13-11-31-20(24-13)26(32(28)29)14-4-5-14/h3,6-7,9-11,14H,2,4-5,8H2,1H3,(H,23,27)(H,28,29)/p-1
InChIKeyVGVYYEGQAMNGFX-UHFFFAOYSA-M
XLogP2.83
TPSA120.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.54
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[cyclopropyl(sulfinato)amino]-4-[[[4-(6-ethoxypyrazin-2-yl)-2-fluorobenzoyl]amino]methyl]-1,3-thiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl(sulfinato)amino]-4-[[[4-(6-ethoxypyrazin-2-yl)-2-fluorobenzoyl]amino]methyl]-1,3-thiazole?
The IUPAC name of 2-[cyclopropyl(sulfinato)amino]-4-[[[4-(6-ethoxypyrazin-2-yl)-2-fluorobenzoyl]amino]methyl]-1,3-thiazole (CID 166881168) is 2-[cyclopropyl(sulfinato)amino]-4-[[[4-(6-ethoxypyrazin-2-yl)-2-fluorobenzoyl]amino]methyl]-1,3-thiazole.
What is the SMILES notation for 2-[cyclopropyl(sulfinato)amino]-4-[[[4-(6-ethoxypyrazin-2-yl)-2-fluorobenzoyl]amino]methyl]-1,3-thiazole?
The canonical SMILES for 2-[cyclopropyl(sulfinato)amino]-4-[[[4-(6-ethoxypyrazin-2-yl)-2-fluorobenzoyl]amino]methyl]-1,3-thiazole is CCOc1cncc(-c2ccc(C(=O)NCc3csc(N(C4CC4)S(=O)[O-])n3)c(F)c2)n1.
What is the InChIKey of 2-[cyclopropyl(sulfinato)amino]-4-[[[4-(6-ethoxypyrazin-2-yl)-2-fluorobenzoyl]amino]methyl]-1,3-thiazole?
The InChIKey is VGVYYEGQAMNGFX-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H20FN5O4S2/c1-2-30-18-10-22-9-17(25-18)12-3-6-15(16(21)7-12)19(27)23-8-13-11-31-20(24-13)26(32(28)29)14-4-5-14/h3,6-7,9-11,14H,2,4-5,8H2,1H3,(H,23,27)(H,28,29)/p-1.
What are the key properties of 2-[cyclopropyl(sulfinato)amino]-4-[[[4-(6-ethoxypyrazin-2-yl)-2-fluorobenzoyl]amino]methyl]-1,3-thiazole?
2-[cyclopropyl(sulfinato)amino]-4-[[[4-(6-ethoxypyrazin-2-yl)-2-fluorobenzoyl]amino]methyl]-1,3-thiazole has a molecular weight of 476.54 g/mol, XLogP of 2.83, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl(sulfinato)amino]-4-[[[4-(6-ethoxypyrazin-2-yl)-2-fluorobenzoyl]amino]methyl]-1,3-thiazole is sourced from PubChem (CID 166881168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).