[2-[[2-(diazinan-1-yl)-4-sulfanylidene-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] (3R)-3-(diethylamino)pyrrolidine-1-carboxylate

C23H30FN5O2S2 — CID 90801923

IUPAC[2-[[2-(diazinan-1-yl)-4-sulfanylidene-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] (3R)-3-(diethylamino)pyrrolidine-1-carboxylate
SMILESCCN(CC)[C@@H]1CCN(C(=O)Oc2cc(F)ccc2C=C2SC(N3CCCCN3)=NC2=S)C1
InChIInChI=1S/C23H30FN5O2S2/c1-3-27(4-2)18-9-12-28(15-18)23(30)31-19-14-17(24)8-7-16(19)13-20-21(32)26-22(33-20)29-11-6-5-10-25-29/h7-8,13-14,18,25H,3-6,9-12,15H2,1-2H3/t18-/m1/s1
InChIKeyKOERXRQTEVLRQK-GOSISDBHSA-N
MW491.66 g/mol
LogP4.11
Rot. Bonds5

About [2-[[2-(diazinan-1-yl)-4-sulfanylidene-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] (3R)-3-(diethylamino)pyrrolidine-1-carboxylate

[2-[[2-(diazinan-1-yl)-4-sulfanylidene-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] (3R)-3-(diethylamino)pyrrolidine-1-carboxylate (PubChem CID 90801923) has the molecular formula C23H30FN5O2S2 and a molecular weight of 491.66 g/mol. Its IUPAC name is [2-[[2-(diazinan-1-yl)-4-sulfanylidene-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] (3R)-3-(diethylamino)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[2-[[2-(diazinan-1-yl)-4-sulfanylidene-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] (3R)-3-(diethylamino)pyrrolidine-1-carboxylate
PubChem CID90801923
Molecular FormulaC23H30FN5O2S2
Molecular Weight491.66 g/mol
Exact Mass491.18
IUPAC Name[2-[[2-(diazinan-1-yl)-4-sulfanylidene-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] (3R)-3-(diethylamino)pyrrolidine-1-carboxylate
SMILESCCN(CC)[C@@H]1CCN(C(=O)Oc2cc(F)ccc2C=C2SC(N3CCCCN3)=NC2=S)C1
InChIInChI=1S/C23H30FN5O2S2/c1-3-27(4-2)18-9-12-28(15-18)23(30)31-19-14-17(24)8-7-16(19)13-20-21(32)26-22(33-20)29-11-6-5-10-25-29/h7-8,13-14,18,25H,3-6,9-12,15H2,1-2H3/t18-/m1/s1
InChIKeyKOERXRQTEVLRQK-GOSISDBHSA-N
XLogP4.11
TPSA60.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.66
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[[2-(diazinan-1-yl)-4-sulfanylidene-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] (3R)-3-(diethylamino)pyrrolidine-1-carboxylate?
The IUPAC name of [2-[[2-(diazinan-1-yl)-4-sulfanylidene-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] (3R)-3-(diethylamino)pyrrolidine-1-carboxylate (CID 90801923) is [2-[[2-(diazinan-1-yl)-4-sulfanylidene-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] (3R)-3-(diethylamino)pyrrolidine-1-carboxylate.
What is the SMILES notation for [2-[[2-(diazinan-1-yl)-4-sulfanylidene-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] (3R)-3-(diethylamino)pyrrolidine-1-carboxylate?
The canonical SMILES for [2-[[2-(diazinan-1-yl)-4-sulfanylidene-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] (3R)-3-(diethylamino)pyrrolidine-1-carboxylate is CCN(CC)[C@@H]1CCN(C(=O)Oc2cc(F)ccc2C=C2SC(N3CCCCN3)=NC2=S)C1.
What is the InChIKey of [2-[[2-(diazinan-1-yl)-4-sulfanylidene-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] (3R)-3-(diethylamino)pyrrolidine-1-carboxylate?
The InChIKey is KOERXRQTEVLRQK-GOSISDBHSA-N. The full InChI is InChI=1S/C23H30FN5O2S2/c1-3-27(4-2)18-9-12-28(15-18)23(30)31-19-14-17(24)8-7-16(19)13-20-21(32)26-22(33-20)29-11-6-5-10-25-29/h7-8,13-14,18,25H,3-6,9-12,15H2,1-2H3/t18-/m1/s1.
What are the key properties of [2-[[2-(diazinan-1-yl)-4-sulfanylidene-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] (3R)-3-(diethylamino)pyrrolidine-1-carboxylate?
[2-[[2-(diazinan-1-yl)-4-sulfanylidene-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] (3R)-3-(diethylamino)pyrrolidine-1-carboxylate has a molecular weight of 491.66 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(diazinan-1-yl)-4-sulfanylidene-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] (3R)-3-(diethylamino)pyrrolidine-1-carboxylate is sourced from PubChem (CID 90801923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).