(2S)-2-(1,3-benzothiazol-2-ylamino)-N-[(E)-1H-indol-3-ylmethylideneamino]propanamide

C19H17N5OS — CID 135811914

IUPAC(2S)-2-(1,3-benzothiazol-2-ylamino)-N-[(E)-1H-indol-3-ylmethylideneamino]propanamide
SMILESC[C@H](Nc1nc2ccccc2s1)C(=O)N/N=C/c1c[nH]c2ccccc12
InChIInChI=1S/C19H17N5OS/c1-12(22-19-23-16-8-4-5-9-17(16)26-19)18(25)24-21-11-13-10-20-15-7-3-2-6-14(13)15/h2-12,20H,1H3,(H,22,23)(H,24,25)/b21-11+/t12-/m0/s1
InChIKeyACBHDVSNWMVQDM-OVMKCGGTSA-N
MW363.45 g/mol
LogP3.73
Rot. Bonds5

About (2S)-2-(1,3-benzothiazol-2-ylamino)-N-[(E)-1H-indol-3-ylmethylideneamino]propanamide

(2S)-2-(1,3-benzothiazol-2-ylamino)-N-[(E)-1H-indol-3-ylmethylideneamino]propanamide (PubChem CID 135811914) has the molecular formula C19H17N5OS and a molecular weight of 363.45 g/mol. Its IUPAC name is (2S)-2-(1,3-benzothiazol-2-ylamino)-N-[(E)-1H-indol-3-ylmethylideneamino]propanamide.

Molecular Properties

Compound Name(2S)-2-(1,3-benzothiazol-2-ylamino)-N-[(E)-1H-indol-3-ylmethylideneamino]propanamide
PubChem CID135811914
Molecular FormulaC19H17N5OS
Molecular Weight363.45 g/mol
Exact Mass363.12
IUPAC Name(2S)-2-(1,3-benzothiazol-2-ylamino)-N-[(E)-1H-indol-3-ylmethylideneamino]propanamide
SMILESC[C@H](Nc1nc2ccccc2s1)C(=O)N/N=C/c1c[nH]c2ccccc12
InChIInChI=1S/C19H17N5OS/c1-12(22-19-23-16-8-4-5-9-17(16)26-19)18(25)24-21-11-13-10-20-15-7-3-2-6-14(13)15/h2-12,20H,1H3,(H,22,23)(H,24,25)/b21-11+/t12-/m0/s1
InChIKeyACBHDVSNWMVQDM-OVMKCGGTSA-N
XLogP3.73
TPSA82.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(1,3-benzothiazol-2-ylamino)-N-[(E)-(2-hydroxyphenyl)methylideneamino]propanamide
CID 135811904
(2R)-2-(1,3-benzothiazol-2-ylamino)-N-[(E)-(2-hydroxyphenyl)methylideneamino]propanamide
CID 135811905
(2S)-2-(1,3-benzothiazol-2-ylamino)-N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]propanamide
CID 135811949
(2S)-2-(2,6-dimethylanilino)-N-[(E)-1H-indol-3-ylmethylideneamino]propanamide
CID 135827906
(2S)-N-[(Z)-1H-indol-3-ylmethylideneamino]-2-(naphthalen-1-ylamino)propanamide
CID 136720604
(2S)-N-[(Z)-1H-indol-3-ylmethylideneamino]-2-(naphthalen-2-ylamino)propanamide
CID 136858114
(2R)-2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]propanamide
CID 9398347
N-(1H-indol-3-ylmethylideneamino)-N'-[(E)-1H-indol-3-ylmethylideneamino]oxamide
CID 135810504
N'-[(E)-1H-indol-3-ylmethylideneamino]-N-[(1R)-1-phenylethyl]oxamide
CID 135814059
N-[(Z)-1H-indol-3-ylmethylideneamino]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 136823985
3-N,5-N-bis[(E)-1H-indol-3-ylmethylideneamino]-2,6-dimethylpyridine-3,5-dicarboxamide
CID 135606906
N-[(E)-1H-indol-3-ylmethylideneamino]-1-benzothiophene-3-carboxamide
CID 135647349

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-benzothiazol-2-ylamino)-N-[(E)-1H-indol-3-ylmethylideneamino]propanamide?
The IUPAC name of (2S)-2-(1,3-benzothiazol-2-ylamino)-N-[(E)-1H-indol-3-ylmethylideneamino]propanamide (CID 135811914) is (2S)-2-(1,3-benzothiazol-2-ylamino)-N-[(E)-1H-indol-3-ylmethylideneamino]propanamide.
What is the SMILES notation for (2S)-2-(1,3-benzothiazol-2-ylamino)-N-[(E)-1H-indol-3-ylmethylideneamino]propanamide?
The canonical SMILES for (2S)-2-(1,3-benzothiazol-2-ylamino)-N-[(E)-1H-indol-3-ylmethylideneamino]propanamide is C[C@H](Nc1nc2ccccc2s1)C(=O)N/N=C/c1c[nH]c2ccccc12.
What is the InChIKey of (2S)-2-(1,3-benzothiazol-2-ylamino)-N-[(E)-1H-indol-3-ylmethylideneamino]propanamide?
The InChIKey is ACBHDVSNWMVQDM-OVMKCGGTSA-N. The full InChI is InChI=1S/C19H17N5OS/c1-12(22-19-23-16-8-4-5-9-17(16)26-19)18(25)24-21-11-13-10-20-15-7-3-2-6-14(13)15/h2-12,20H,1H3,(H,22,23)(H,24,25)/b21-11+/t12-/m0/s1.
What are the key properties of (2S)-2-(1,3-benzothiazol-2-ylamino)-N-[(E)-1H-indol-3-ylmethylideneamino]propanamide?
(2S)-2-(1,3-benzothiazol-2-ylamino)-N-[(E)-1H-indol-3-ylmethylideneamino]propanamide has a molecular weight of 363.45 g/mol, XLogP of 3.73, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-benzothiazol-2-ylamino)-N-[(E)-1H-indol-3-ylmethylideneamino]propanamide is sourced from PubChem (CID 135811914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).