ethane;[4-fluoro-2-[(Z)-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]phenyl] N,N-dimethylcarbamate

C21H29FN4O4S — CID 143842478

IUPACethane;[4-fluoro-2-[(Z)-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]phenyl] N,N-dimethylcarbamate
SMILESCC.CN(C)C(=O)Oc1ccc(F)cc1/C=C1\SC(N2CCN(CCO)CC2)=NC1=O
InChIInChI=1S/C19H23FN4O4S.C2H6/c1-22(2)19(27)28-15-4-3-14(20)11-13(15)12-16-17(26)21-18(29-16)24-7-5-23(6-8-24)9-10-25;1-2/h3-4,11-12,25H,5-10H2,1-2H3;1-2H3/b16-12-;
InChIKeyKJCQPMCSAHGLIV-PXJKFVASSA-N
MW452.55 g/mol
LogP2.49
Rot. Bonds4

About ethane;[4-fluoro-2-[(Z)-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]phenyl] N,N-dimethylcarbamate

ethane;[4-fluoro-2-[(Z)-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]phenyl] N,N-dimethylcarbamate (PubChem CID 143842478) has the molecular formula C21H29FN4O4S and a molecular weight of 452.55 g/mol. Its IUPAC name is ethane;[4-fluoro-2-[(Z)-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]phenyl] N,N-dimethylcarbamate.

Molecular Properties

Compound Nameethane;[4-fluoro-2-[(Z)-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]phenyl] N,N-dimethylcarbamate
PubChem CID143842478
Molecular FormulaC21H29FN4O4S
Molecular Weight452.55 g/mol
Exact Mass452.19
IUPAC Nameethane;[4-fluoro-2-[(Z)-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]phenyl] N,N-dimethylcarbamate
SMILESCC.CN(C)C(=O)Oc1ccc(F)cc1/C=C1\SC(N2CCN(CCO)CC2)=NC1=O
InChIInChI=1S/C19H23FN4O4S.C2H6/c1-22(2)19(27)28-15-4-3-14(20)11-13(15)12-16-17(26)21-18(29-16)24-7-5-23(6-8-24)9-10-25;1-2/h3-4,11-12,25H,5-10H2,1-2H3;1-2H3/b16-12-;
InChIKeyKJCQPMCSAHGLIV-PXJKFVASSA-N
XLogP2.49
TPSA85.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethane;[4-fluoro-2-[(Z)-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]phenyl] N,N-dimethylcarbamate 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 ethane;[4-fluoro-2-[(Z)-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]phenyl] N,N-dimethylcarbamate?
The IUPAC name of ethane;[4-fluoro-2-[(Z)-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]phenyl] N,N-dimethylcarbamate (CID 143842478) is ethane;[4-fluoro-2-[(Z)-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]phenyl] N,N-dimethylcarbamate.
What is the SMILES notation for ethane;[4-fluoro-2-[(Z)-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]phenyl] N,N-dimethylcarbamate?
The canonical SMILES for ethane;[4-fluoro-2-[(Z)-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]phenyl] N,N-dimethylcarbamate is CC.CN(C)C(=O)Oc1ccc(F)cc1/C=C1\SC(N2CCN(CCO)CC2)=NC1=O.
What is the InChIKey of ethane;[4-fluoro-2-[(Z)-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]phenyl] N,N-dimethylcarbamate?
The InChIKey is KJCQPMCSAHGLIV-PXJKFVASSA-N. The full InChI is InChI=1S/C19H23FN4O4S.C2H6/c1-22(2)19(27)28-15-4-3-14(20)11-13(15)12-16-17(26)21-18(29-16)24-7-5-23(6-8-24)9-10-25;1-2/h3-4,11-12,25H,5-10H2,1-2H3;1-2H3/b16-12-;.
What are the key properties of ethane;[4-fluoro-2-[(Z)-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]phenyl] N,N-dimethylcarbamate?
ethane;[4-fluoro-2-[(Z)-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]phenyl] N,N-dimethylcarbamate has a molecular weight of 452.55 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[4-fluoro-2-[(Z)-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]phenyl] N,N-dimethylcarbamate is sourced from PubChem (CID 143842478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).