6-[[11-[2-(2-hydroxyethylamino)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]-3H-1,3-benzothiazol-2-one

C20H22N6O2S2 — CID 123985202

IUPAC6-[[11-[2-(2-hydroxyethylamino)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]-3H-1,3-benzothiazol-2-one
SMILESO=c1[nH]c2ccc(Nc3ncnc4sc5c(c34)CCN(CCNCCO)C5)cc2s1
InChIInChI=1S/C20H22N6O2S2/c27-8-5-21-4-7-26-6-3-13-16(10-26)29-19-17(13)18(22-11-23-19)24-12-1-2-14-15(9-12)30-20(28)25-14/h1-2,9,11,21,27H,3-8,10H2,(H,25,28)(H,22,23,24)
InChIKeyNLPHCSUMPBRQNK-UHFFFAOYSA-N
MW442.57 g/mol
LogP2.28
Rot. Bonds7

About 6-[[11-[2-(2-hydroxyethylamino)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]-3H-1,3-benzothiazol-2-one

6-[[11-[2-(2-hydroxyethylamino)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]-3H-1,3-benzothiazol-2-one (PubChem CID 123985202) has the molecular formula C20H22N6O2S2 and a molecular weight of 442.57 g/mol. Its IUPAC name is 6-[[11-[2-(2-hydroxyethylamino)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name6-[[11-[2-(2-hydroxyethylamino)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]-3H-1,3-benzothiazol-2-one
PubChem CID123985202
Molecular FormulaC20H22N6O2S2
Molecular Weight442.57 g/mol
Exact Mass442.12
IUPAC Name6-[[11-[2-(2-hydroxyethylamino)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]-3H-1,3-benzothiazol-2-one
SMILESO=c1[nH]c2ccc(Nc3ncnc4sc5c(c34)CCN(CCNCCO)C5)cc2s1
InChIInChI=1S/C20H22N6O2S2/c27-8-5-21-4-7-26-6-3-13-16(10-26)29-19-17(13)18(22-11-23-19)24-12-1-2-14-15(9-12)30-20(28)25-14/h1-2,9,11,21,27H,3-8,10H2,(H,25,28)(H,22,23,24)
InChIKeyNLPHCSUMPBRQNK-UHFFFAOYSA-N
XLogP2.28
TPSA106.17 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.57
LogP ≤ 52.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-[[11-[2-(2-hydroxyethylamino)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]-3H-1,3-benzothiazol-2-one with MolForge

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Related Compounds

6-[[7-methoxy-7-(methoxymethyl)-6,8-dihydro-5H-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one
CID 90014810
6-[[7-[azetidin-1-yl(hydroxy)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one
CID 121420199
3-[[4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]amino]propanoic acid
CID 123328618
6-[[7-(aminomethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one
CID 123550445
4-methyl-N-[4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]piperazine-1-carboxamide
CID 123397417
6-[[7-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one
CID 90014550
6-[[7-(3-piperidin-1-ylazetidine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one
CID 90014681
6-[[7-[3-[ethyl(methyl)amino]azetidine-1-carbonyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one
CID 121420183
N-[(benzylamino)methyl]-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-amine oxide
CID 163560565
N-[2-(dimethylamino)-2-oxoethyl]-N-methyl-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 90014995
[4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl] N-propan-2-ylcarbamate
CID 121407850
(2S)-2-hydroxy-N-[[4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methyl]-3-phenylpropanamide
CID 118120000

Frequently Asked Questions

What is the IUPAC name of 6-[[11-[2-(2-hydroxyethylamino)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]-3H-1,3-benzothiazol-2-one?
The IUPAC name of 6-[[11-[2-(2-hydroxyethylamino)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]-3H-1,3-benzothiazol-2-one (CID 123985202) is 6-[[11-[2-(2-hydroxyethylamino)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 6-[[11-[2-(2-hydroxyethylamino)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 6-[[11-[2-(2-hydroxyethylamino)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]-3H-1,3-benzothiazol-2-one is O=c1[nH]c2ccc(Nc3ncnc4sc5c(c34)CCN(CCNCCO)C5)cc2s1.
What is the InChIKey of 6-[[11-[2-(2-hydroxyethylamino)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]-3H-1,3-benzothiazol-2-one?
The InChIKey is NLPHCSUMPBRQNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2S2/c27-8-5-21-4-7-26-6-3-13-16(10-26)29-19-17(13)18(22-11-23-19)24-12-1-2-14-15(9-12)30-20(28)25-14/h1-2,9,11,21,27H,3-8,10H2,(H,25,28)(H,22,23,24).
What are the key properties of 6-[[11-[2-(2-hydroxyethylamino)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]-3H-1,3-benzothiazol-2-one?
6-[[11-[2-(2-hydroxyethylamino)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]-3H-1,3-benzothiazol-2-one has a molecular weight of 442.57 g/mol, XLogP of 2.28, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[11-[2-(2-hydroxyethylamino)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 123985202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).