8-chloro-2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide

C17H18ClN5O3S — CID 71577157

IUPAC8-chloro-2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
SMILESNC(=O)c1c(N2CCN(CCO)CC2)nc2sc3cc(Cl)ccc3n2c1=O
InChIInChI=1S/C17H18ClN5O3S/c18-10-1-2-11-12(9-10)27-17-20-15(13(14(19)25)16(26)23(11)17)22-5-3-21(4-6-22)7-8-24/h1-2,9,24H,3-8H2,(H2,19,25)
InChIKeyVQHTTWMQPZOAJD-UHFFFAOYSA-N
MW407.88 g/mol
LogP0.78
Rot. Bonds4

About 8-chloro-2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide

8-chloro-2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide (PubChem CID 71577157) has the molecular formula C17H18ClN5O3S and a molecular weight of 407.88 g/mol. Its IUPAC name is 8-chloro-2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide.

Molecular Properties

Compound Name8-chloro-2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
PubChem CID71577157
Molecular FormulaC17H18ClN5O3S
Molecular Weight407.88 g/mol
Exact Mass407.08
IUPAC Name8-chloro-2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
SMILESNC(=O)c1c(N2CCN(CCO)CC2)nc2sc3cc(Cl)ccc3n2c1=O
InChIInChI=1S/C17H18ClN5O3S/c18-10-1-2-11-12(9-10)27-17-20-15(13(14(19)25)16(26)23(11)17)22-5-3-21(4-6-22)7-8-24/h1-2,9,24H,3-8H2,(H2,19,25)
InChIKeyVQHTTWMQPZOAJD-UHFFFAOYSA-N
XLogP0.78
TPSA104.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.88
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 8-chloro-2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide 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-(4-Methylpiperazin-1-yl)-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
CID 71577082
2-(4-Ethylpiperazin-1-yl)-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
CID 71577083
2-[4-(2-Hydroxyethyl)piperazin-1-yl]-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
CID 71577084
8-Chloro-2-(4-methylpiperazin-1-yl)-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
CID 71577086
8-Chloro-2-(4-ethylpiperazin-1-yl)-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
CID 71577087
8-Chloro-2-[2-(dimethylamino)ethylamino]-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
CID 71577158
8-Chloro-2-morpholin-4-yl-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
CID 76309098
2-Morpholin-4-yl-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
CID 76309099
8-Chloro-4-oxo-2-pyrrolidin-1-ylpyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
CID 76312802
8-Chloro-4-oxo-2-piperidin-1-ylpyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
CID 76316322
4-Oxo-2-piperidin-1-ylpyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
CID 76330916
N-(4-chlorophenyl)-2-hydroxy-4-oxo-4H-pyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
CID 135486418

Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The IUPAC name of 8-chloro-2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide (CID 71577157) is 8-chloro-2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide.
What is the SMILES notation for 8-chloro-2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The canonical SMILES for 8-chloro-2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide is NC(=O)c1c(N2CCN(CCO)CC2)nc2sc3cc(Cl)ccc3n2c1=O.
What is the InChIKey of 8-chloro-2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The InChIKey is VQHTTWMQPZOAJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN5O3S/c18-10-1-2-11-12(9-10)27-17-20-15(13(14(19)25)16(26)23(11)17)22-5-3-21(4-6-22)7-8-24/h1-2,9,24H,3-8H2,(H2,19,25).
What are the key properties of 8-chloro-2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
8-chloro-2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide has a molecular weight of 407.88 g/mol, XLogP of 0.78, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carboxamide is sourced from PubChem (CID 71577157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).