[3-[[2-(benzylamino)-1,3-thiazole-5-carbonyl]amino]-3-(2-hydroxyphenyl)-1-pyridin-3-ylpropylidene]azanium

C25H24N5O2S+ — CID 143708632

IUPAC[3-[[2-(benzylamino)-1,3-thiazole-5-carbonyl]amino]-3-(2-hydroxyphenyl)-1-pyridin-3-ylpropylidene]azanium
SMILES[NH2+]=C(CC(NC(=O)c1cnc(NCc2ccccc2)s1)c1ccccc1O)c1cccnc1
InChIInChI=1S/C25H23N5O2S/c26-20(18-9-6-12-27-15-18)13-21(19-10-4-5-11-22(19)31)30-24(32)23-16-29-25(33-23)28-14-17-7-2-1-3-8-17/h1-12,15-16,21,26,31H,13-14H2,(H,28,29)(H,30,32)/p+1
InChIKeySISXQOIMPGETLM-UHFFFAOYSA-O
MW458.57 g/mol
LogP2.97
Rot. Bonds9

About [3-[[2-(benzylamino)-1,3-thiazole-5-carbonyl]amino]-3-(2-hydroxyphenyl)-1-pyridin-3-ylpropylidene]azanium

[3-[[2-(benzylamino)-1,3-thiazole-5-carbonyl]amino]-3-(2-hydroxyphenyl)-1-pyridin-3-ylpropylidene]azanium (PubChem CID 143708632) has the molecular formula C25H24N5O2S+ and a molecular weight of 458.57 g/mol. Its IUPAC name is [3-[[2-(benzylamino)-1,3-thiazole-5-carbonyl]amino]-3-(2-hydroxyphenyl)-1-pyridin-3-ylpropylidene]azanium.

Molecular Properties

Compound Name[3-[[2-(benzylamino)-1,3-thiazole-5-carbonyl]amino]-3-(2-hydroxyphenyl)-1-pyridin-3-ylpropylidene]azanium
PubChem CID143708632
Molecular FormulaC25H24N5O2S+
Molecular Weight458.57 g/mol
Exact Mass458.16
IUPAC Name[3-[[2-(benzylamino)-1,3-thiazole-5-carbonyl]amino]-3-(2-hydroxyphenyl)-1-pyridin-3-ylpropylidene]azanium
SMILES[NH2+]=C(CC(NC(=O)c1cnc(NCc2ccccc2)s1)c1ccccc1O)c1cccnc1
InChIInChI=1S/C25H23N5O2S/c26-20(18-9-6-12-27-15-18)13-21(19-10-4-5-11-22(19)31)30-24(32)23-16-29-25(33-23)28-14-17-7-2-1-3-8-17/h1-12,15-16,21,26,31H,13-14H2,(H,28,29)(H,30,32)/p+1
InChIKeySISXQOIMPGETLM-UHFFFAOYSA-O
XLogP2.97
TPSA112.73 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 52.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-5-pyridin-2-ylthiophene-2-carboxamide
CID 89256906
4-[5-[[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]carbamoyl]thiophen-2-yl]benzoic acid
CID 143708818
[3-(2-hydroxyphenyl)-3-[(2-oxo-1-phenylpyrrolidine-3-carbonyl)amino]-1-pyridin-3-ylpropylidene]azanium
CID 163761483
N-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-5-(2-pyridin-2-ylethynyl)thiophene-2-carboxamide
CID 143708749
3-[2-(pyridin-3-ylmethylamino)-1,3-thiazole-5-carbonyl]benzoic acid
CID 142615598
methyl 2-(pyridin-3-ylmethylamino)-1,3-thiazole-5-carboxylate
CID 80572026
N-(4-acetamidophenyl)-2-(pyridin-3-ylmethylamino)-1,3-thiazole-5-carboxamide
CID 117085966
N-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-4-methyl-2-pyrazin-2-yl-1,3-thiazole-5-carboxamide
CID 143708761
methyl 2-[(4-pyridin-3-ylphenyl)methylamino]-1,3-thiazole-5-carboxylate
CID 86665086
N-benzylpyridine-3-carboxamide chloride
CID 21204170
[2-(pyridin-3-ylmethylamino)-1,3-thiazol-5-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 151619613
1-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-3-(2-phenylmethoxyphenyl)urea
CID 143708884

Frequently Asked Questions

What is the IUPAC name of [3-[[2-(benzylamino)-1,3-thiazole-5-carbonyl]amino]-3-(2-hydroxyphenyl)-1-pyridin-3-ylpropylidene]azanium?
The IUPAC name of [3-[[2-(benzylamino)-1,3-thiazole-5-carbonyl]amino]-3-(2-hydroxyphenyl)-1-pyridin-3-ylpropylidene]azanium (CID 143708632) is [3-[[2-(benzylamino)-1,3-thiazole-5-carbonyl]amino]-3-(2-hydroxyphenyl)-1-pyridin-3-ylpropylidene]azanium.
What is the SMILES notation for [3-[[2-(benzylamino)-1,3-thiazole-5-carbonyl]amino]-3-(2-hydroxyphenyl)-1-pyridin-3-ylpropylidene]azanium?
The canonical SMILES for [3-[[2-(benzylamino)-1,3-thiazole-5-carbonyl]amino]-3-(2-hydroxyphenyl)-1-pyridin-3-ylpropylidene]azanium is [NH2+]=C(CC(NC(=O)c1cnc(NCc2ccccc2)s1)c1ccccc1O)c1cccnc1.
What is the InChIKey of [3-[[2-(benzylamino)-1,3-thiazole-5-carbonyl]amino]-3-(2-hydroxyphenyl)-1-pyridin-3-ylpropylidene]azanium?
The InChIKey is SISXQOIMPGETLM-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H23N5O2S/c26-20(18-9-6-12-27-15-18)13-21(19-10-4-5-11-22(19)31)30-24(32)23-16-29-25(33-23)28-14-17-7-2-1-3-8-17/h1-12,15-16,21,26,31H,13-14H2,(H,28,29)(H,30,32)/p+1.
What are the key properties of [3-[[2-(benzylamino)-1,3-thiazole-5-carbonyl]amino]-3-(2-hydroxyphenyl)-1-pyridin-3-ylpropylidene]azanium?
[3-[[2-(benzylamino)-1,3-thiazole-5-carbonyl]amino]-3-(2-hydroxyphenyl)-1-pyridin-3-ylpropylidene]azanium has a molecular weight of 458.57 g/mol, XLogP of 2.97, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-(benzylamino)-1,3-thiazole-5-carbonyl]amino]-3-(2-hydroxyphenyl)-1-pyridin-3-ylpropylidene]azanium is sourced from PubChem (CID 143708632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).