[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'}

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

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

Launch Full Analysis

Related Compounds

[2-[(Z)-[2-(diazinan-1-yl)-4-sulfanylidene-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] 4-(diethylamino)piperidine-1-carboxylate;dihydrochloride
CID 87654855
[5-fluoro-2-[(2-piperazin-1-yl-4-sulfanylidene-1,3-thiazol-5-ylidene)methyl]phenyl] 4-(diethylamino)piperidine-1-carboxylate
CID 91569461
[2-[[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] 3-(dimethylamino)pyrrolidine-1-carboxylate
CID 74945246
(5Z)-2-(diazinan-1-yl)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one;[2-[(E)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-4-fluorophenyl] 4-(diethylamino)piperidine-1-carboxylate;dihydrochloride
CID 160657275
[2-[[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate
CID 69014525
[2-[(E)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] 4-pyrrolidin-1-ylpiperidine-1-carboxylate;dihydrochloride
CID 69014520
[2-[(E)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] 2-oxopyrrolidine-1-carboxylate;ethane
CID 143842418
[2-[(E)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] (2S)-2-amino-4-methylpentanoate;dihydrochloride
CID 69014570
[2-[(5Z)-5-[[2-[4-(diethylamino)piperidine-1-carbonyl]oxy-5-fluorophenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]diazinan-1-yl]phosphonic acid
CID 89160519
[2-[[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-4-fluorophenyl] N-[3-(diethylamino)propyl]-N-methylcarbamate
CID 74944772
[2-[(Z)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-4-(diethylcarbamoyl)phenyl] pyrrolidine-1-carboxylate
CID 89129414
(5Z)-2-[3-(diethylamino)pyrrolidin-1-yl]-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
CID 70954079

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).