[4-(1,3-benzothiazol-5-yl)-2,3-dihydroindol-1-yl]-[5-[(2-hydroxyethylamino)methyl]-1,3-thiazol-2-yl]methanone

C22H20N4O2S2 — CID 164617603

IUPAC[4-(1,3-benzothiazol-5-yl)-2,3-dihydroindol-1-yl]-[5-[(2-hydroxyethylamino)methyl]-1,3-thiazol-2-yl]methanone
SMILESO=C(c1ncc(CNCCO)s1)N1CCc2c(-c3ccc4scnc4c3)cccc21
InChIInChI=1S/C22H20N4O2S2/c27-9-7-23-11-15-12-24-21(30-15)22(28)26-8-6-17-16(2-1-3-19(17)26)14-4-5-20-18(10-14)25-13-29-20/h1-5,10,12-13,23,27H,6-9,11H2
InChIKeyIEXPPVZEWKILOD-UHFFFAOYSA-N
MW436.56 g/mol
LogP3.70
Rot. Bonds6

About [4-(1,3-benzothiazol-5-yl)-2,3-dihydroindol-1-yl]-[5-[(2-hydroxyethylamino)methyl]-1,3-thiazol-2-yl]methanone

[4-(1,3-benzothiazol-5-yl)-2,3-dihydroindol-1-yl]-[5-[(2-hydroxyethylamino)methyl]-1,3-thiazol-2-yl]methanone (PubChem CID 164617603) has the molecular formula C22H20N4O2S2 and a molecular weight of 436.56 g/mol. Its IUPAC name is [4-(1,3-benzothiazol-5-yl)-2,3-dihydroindol-1-yl]-[5-[(2-hydroxyethylamino)methyl]-1,3-thiazol-2-yl]methanone.

Molecular Properties

Compound Name[4-(1,3-benzothiazol-5-yl)-2,3-dihydroindol-1-yl]-[5-[(2-hydroxyethylamino)methyl]-1,3-thiazol-2-yl]methanone
PubChem CID164617603
Molecular FormulaC22H20N4O2S2
Molecular Weight436.56 g/mol
Exact Mass436.10
IUPAC Name[4-(1,3-benzothiazol-5-yl)-2,3-dihydroindol-1-yl]-[5-[(2-hydroxyethylamino)methyl]-1,3-thiazol-2-yl]methanone
SMILESO=C(c1ncc(CNCCO)s1)N1CCc2c(-c3ccc4scnc4c3)cccc21
InChIInChI=1S/C22H20N4O2S2/c27-9-7-23-11-15-12-24-21(30-15)22(28)26-8-6-17-16(2-1-3-19(17)26)14-4-5-20-18(10-14)25-13-29-20/h1-5,10,12-13,23,27H,6-9,11H2
InChIKeyIEXPPVZEWKILOD-UHFFFAOYSA-N
XLogP3.70
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[5-[(2-Hydroxyethylamino)methyl]-1,3-thiazol-2-yl]-(4-phenyl-2,3-dihydroindol-1-yl)methanone
CID 164610067
[5-[(2-Methoxyethylamino)methyl]-1,3-thiazol-2-yl]-(4-phenyl-2,3-dihydroindol-1-yl)methanone
CID 164621587
[5-[(2-hydroxyethylamino)methyl]-1,3-thiazol-2-yl]-[4-(1H-indol-4-yl)-2,3-dihydroindol-1-yl]methanone
CID 164626202
[5-[(2-Hydroxyethylamino)methyl]-1,3-thiazol-2-yl]-[4-(1-methylindazol-4-yl)-2,3-dihydroindol-1-yl]methanone
CID 164628186
N-(1,3-thiazol-2-ylmethyl)-2-(2-thiophen-2-ylindol-1-yl)acetamide
CID 137661074
[5-[(2-Hydroxyethylamino)methyl]-1,3-thiazol-2-yl]-(4-pyridin-4-yl-2,3-dihydroindol-1-yl)methanone
CID 164610329
[5-[(2-Hydroxyethylamino)methyl]-1,3-thiazol-2-yl]-(4-quinoxalin-6-yl-2,3-dihydroindol-1-yl)methanone
CID 164628013
N-[(3R,4R)-4-hydroxy-1-(1H-indol-4-ylmethyl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide
CID 118740360
N-[3-(4-aminobutylamino)propyl]-2-[2-[2-(1,3-benzothiazol-5-ylmethylamino)ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxamide
CID 172450238
2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 8455733
N-[5-fluoro-2-methyl-3-[1-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)indol-4-yl]phenyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 155674645
2-[6-(4-methylphenyl)indol-1-yl]-N-[2-(1,3-thiazol-2-ylmethylamino)ethyl]acetamide
CID 68707324

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzothiazol-5-yl)-2,3-dihydroindol-1-yl]-[5-[(2-hydroxyethylamino)methyl]-1,3-thiazol-2-yl]methanone?
The IUPAC name of [4-(1,3-benzothiazol-5-yl)-2,3-dihydroindol-1-yl]-[5-[(2-hydroxyethylamino)methyl]-1,3-thiazol-2-yl]methanone (CID 164617603) is [4-(1,3-benzothiazol-5-yl)-2,3-dihydroindol-1-yl]-[5-[(2-hydroxyethylamino)methyl]-1,3-thiazol-2-yl]methanone.
What is the SMILES notation for [4-(1,3-benzothiazol-5-yl)-2,3-dihydroindol-1-yl]-[5-[(2-hydroxyethylamino)methyl]-1,3-thiazol-2-yl]methanone?
The canonical SMILES for [4-(1,3-benzothiazol-5-yl)-2,3-dihydroindol-1-yl]-[5-[(2-hydroxyethylamino)methyl]-1,3-thiazol-2-yl]methanone is O=C(c1ncc(CNCCO)s1)N1CCc2c(-c3ccc4scnc4c3)cccc21.
What is the InChIKey of [4-(1,3-benzothiazol-5-yl)-2,3-dihydroindol-1-yl]-[5-[(2-hydroxyethylamino)methyl]-1,3-thiazol-2-yl]methanone?
The InChIKey is IEXPPVZEWKILOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2S2/c27-9-7-23-11-15-12-24-21(30-15)22(28)26-8-6-17-16(2-1-3-19(17)26)14-4-5-20-18(10-14)25-13-29-20/h1-5,10,12-13,23,27H,6-9,11H2.
What are the key properties of [4-(1,3-benzothiazol-5-yl)-2,3-dihydroindol-1-yl]-[5-[(2-hydroxyethylamino)methyl]-1,3-thiazol-2-yl]methanone?
[4-(1,3-benzothiazol-5-yl)-2,3-dihydroindol-1-yl]-[5-[(2-hydroxyethylamino)methyl]-1,3-thiazol-2-yl]methanone has a molecular weight of 436.56 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzothiazol-5-yl)-2,3-dihydroindol-1-yl]-[5-[(2-hydroxyethylamino)methyl]-1,3-thiazol-2-yl]methanone is sourced from PubChem (CID 164617603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).