2-[(Z)-N-(1,3-benzothiazol-2-ylamino)-C-(4-methylphenyl)carbonimidoyl]-3-hydroxyinden-1-one

C24H17N3O2S — CID 135472842

IUPAC2-[(Z)-N-(1,3-benzothiazol-2-ylamino)-C-(4-methylphenyl)carbonimidoyl]-3-hydroxyinden-1-one
SMILESCc1ccc(/C(=N/Nc2nc3ccccc3s2)C2=C(O)c3ccccc3C2=O)cc1
InChIInChI=1S/C24H17N3O2S/c1-14-10-12-15(13-11-14)21(20-22(28)16-6-2-3-7-17(16)23(20)29)26-27-24-25-18-8-4-5-9-19(18)30-24/h2-13,28H,1H3,(H,25,27)/b26-21-
InChIKeyGCCMDXKKILJDQV-QLYXXIJNSA-N
MW411.49 g/mol
LogP5.59
Rot. Bonds4

About 2-[(Z)-N-(1,3-benzothiazol-2-ylamino)-C-(4-methylphenyl)carbonimidoyl]-3-hydroxyinden-1-one

2-[(Z)-N-(1,3-benzothiazol-2-ylamino)-C-(4-methylphenyl)carbonimidoyl]-3-hydroxyinden-1-one (PubChem CID 135472842) has the molecular formula C24H17N3O2S and a molecular weight of 411.49 g/mol. Its IUPAC name is 2-[(Z)-N-(1,3-benzothiazol-2-ylamino)-C-(4-methylphenyl)carbonimidoyl]-3-hydroxyinden-1-one.

Molecular Properties

Compound Name2-[(Z)-N-(1,3-benzothiazol-2-ylamino)-C-(4-methylphenyl)carbonimidoyl]-3-hydroxyinden-1-one
PubChem CID135472842
Molecular FormulaC24H17N3O2S
Molecular Weight411.49 g/mol
Exact Mass411.10
IUPAC Name2-[(Z)-N-(1,3-benzothiazol-2-ylamino)-C-(4-methylphenyl)carbonimidoyl]-3-hydroxyinden-1-one
SMILESCc1ccc(/C(=N/Nc2nc3ccccc3s2)C2=C(O)c3ccccc3C2=O)cc1
InChIInChI=1S/C24H17N3O2S/c1-14-10-12-15(13-11-14)21(20-22(28)16-6-2-3-7-17(16)23(20)29)26-27-24-25-18-8-4-5-9-19(18)30-24/h2-13,28H,1H3,(H,25,27)/b26-21-
InChIKeyGCCMDXKKILJDQV-QLYXXIJNSA-N
XLogP5.59
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.49
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_enamin(30)', 'substructure': 'N/A'}, {'alert_name': 'keto_keto_beta_C(7)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[N-(1,3-benzothiazol-2-ylamino)-C-ethylcarbonimidoyl]phenol
CID 3270340
2-[(E)-N-(1,3-benzothiazol-2-ylamino)-C-ethylcarbonimidoyl]-4-methylphenol
CID 135673260
ethyl 3-(1,3-benzothiazol-2-ylhydrazinylidene)butanoate
CID 71353880
2-(1,3-benzothiazol-2-ylamino)-1-(4-methylphenyl)-2-oxoethanesulfonic acid
CID 162657138
2-[(E)-N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]-1H-pyridin-4-one
CID 145130276
N-(1-pyridin-3-ylethylideneamino)-1,3-benzothiazol-2-amine
CID 4283631
N,N'-bis(1,3-benzothiazol-2-yl)oxamide
CID 591706
N-[(E)-1-(2-aminophenyl)ethylideneamino]-1,3-benzothiazol-2-amine
CID 162655441
N-[(Z)-1-(3-fluorophenyl)ethylideneamino]-1,3-benzothiazol-2-amine
CID 29223445
N-[(E)-1-pyrimidin-4-ylethylideneamino]-1,3-benzothiazol-2-amine
CID 5351439
(2Z)-2-(1,3-benzothiazol-2-ylhydrazinylidene)-5-hydroxy-3H-inden-1-one
CID 167483037
N-(1,3-benzothiazol-2-yl)-4-(1,3-dioxoisoindol-2-yl)benzamide
CID 1248679

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-N-(1,3-benzothiazol-2-ylamino)-C-(4-methylphenyl)carbonimidoyl]-3-hydroxyinden-1-one?
The IUPAC name of 2-[(Z)-N-(1,3-benzothiazol-2-ylamino)-C-(4-methylphenyl)carbonimidoyl]-3-hydroxyinden-1-one (CID 135472842) is 2-[(Z)-N-(1,3-benzothiazol-2-ylamino)-C-(4-methylphenyl)carbonimidoyl]-3-hydroxyinden-1-one.
What is the SMILES notation for 2-[(Z)-N-(1,3-benzothiazol-2-ylamino)-C-(4-methylphenyl)carbonimidoyl]-3-hydroxyinden-1-one?
The canonical SMILES for 2-[(Z)-N-(1,3-benzothiazol-2-ylamino)-C-(4-methylphenyl)carbonimidoyl]-3-hydroxyinden-1-one is Cc1ccc(/C(=N/Nc2nc3ccccc3s2)C2=C(O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-[(Z)-N-(1,3-benzothiazol-2-ylamino)-C-(4-methylphenyl)carbonimidoyl]-3-hydroxyinden-1-one?
The InChIKey is GCCMDXKKILJDQV-QLYXXIJNSA-N. The full InChI is InChI=1S/C24H17N3O2S/c1-14-10-12-15(13-11-14)21(20-22(28)16-6-2-3-7-17(16)23(20)29)26-27-24-25-18-8-4-5-9-19(18)30-24/h2-13,28H,1H3,(H,25,27)/b26-21-.
What are the key properties of 2-[(Z)-N-(1,3-benzothiazol-2-ylamino)-C-(4-methylphenyl)carbonimidoyl]-3-hydroxyinden-1-one?
2-[(Z)-N-(1,3-benzothiazol-2-ylamino)-C-(4-methylphenyl)carbonimidoyl]-3-hydroxyinden-1-one has a molecular weight of 411.49 g/mol, XLogP of 5.59, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-N-(1,3-benzothiazol-2-ylamino)-C-(4-methylphenyl)carbonimidoyl]-3-hydroxyinden-1-one is sourced from PubChem (CID 135472842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).