(2R)-2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]propanamide

C19H20N4O2S — CID 9398347

IUPAC(2R)-2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]propanamide
SMILESC[C@@H]1C[C@@H]1c1ccc(/C=N\NC(=O)[C@@H](C)Nc2nc3ccccc3s2)o1
InChIInChI=1S/C19H20N4O2S/c1-11-9-14(11)16-8-7-13(25-16)10-20-23-18(24)12(2)21-19-22-15-5-3-4-6-17(15)26-19/h3-8,10-12,14H,9H2,1-2H3,(H,21,22)(H,23,24)/b20-10-/t11-,12-,14+/m1/s1
InChIKeyXAHPOKAVOOIKKU-MJQWYVIRSA-N
MW368.46 g/mol
LogP3.96
Rot. Bonds6

About (2R)-2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]propanamide

(2R)-2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]propanamide (PubChem CID 9398347) has the molecular formula C19H20N4O2S and a molecular weight of 368.46 g/mol. Its IUPAC name is (2R)-2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]propanamide.

Molecular Properties

Compound Name(2R)-2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]propanamide
PubChem CID9398347
Molecular FormulaC19H20N4O2S
Molecular Weight368.46 g/mol
Exact Mass368.13
IUPAC Name(2R)-2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]propanamide
SMILESC[C@@H]1C[C@@H]1c1ccc(/C=N\NC(=O)[C@@H](C)Nc2nc3ccccc3s2)o1
InChIInChI=1S/C19H20N4O2S/c1-11-9-14(11)16-8-7-13(25-16)10-20-23-18(24)12(2)21-19-22-15-5-3-4-6-17(15)26-19/h3-8,10-12,14H,9H2,1-2H3,(H,21,22)(H,23,24)/b20-10-/t11-,12-,14+/m1/s1
InChIKeyXAHPOKAVOOIKKU-MJQWYVIRSA-N
XLogP3.96
TPSA79.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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
(2R)-N-[(Z)-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-2-naphthalen-2-yloxypropanamide
CID 9395177
(2S)-2-(1,3-benzothiazol-2-ylamino)-N-[(E)-1H-indol-3-ylmethylideneamino]propanamide
CID 135811914
(2R)-2-(1,3-benzothiazol-2-ylamino)-N-cycloheptylpropanamide
CID 25487919
4-fluoro-N-[(Z)-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]benzamide
CID 9390659
4-hydroxy-N-[(Z)-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]benzamide
CID 9391276
(2S)-2-(2,3-dimethylphenoxy)-N-[(Z)-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]propanamide
CID 11940670
methyl (2S)-2-(1,3-benzothiazol-2-ylamino)propanoate
CID 6991162
tert-butyl N-[(Z)-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]carbamate
CID 9391101
1-[(Z)-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-3-propan-2-ylthiourea
CID 9392690

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]propanamide?
The IUPAC name of (2R)-2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]propanamide (CID 9398347) is (2R)-2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]propanamide.
What is the SMILES notation for (2R)-2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]propanamide?
The canonical SMILES for (2R)-2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]propanamide is C[C@@H]1C[C@@H]1c1ccc(/C=N\NC(=O)[C@@H](C)Nc2nc3ccccc3s2)o1.
What is the InChIKey of (2R)-2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]propanamide?
The InChIKey is XAHPOKAVOOIKKU-MJQWYVIRSA-N. The full InChI is InChI=1S/C19H20N4O2S/c1-11-9-14(11)16-8-7-13(25-16)10-20-23-18(24)12(2)21-19-22-15-5-3-4-6-17(15)26-19/h3-8,10-12,14H,9H2,1-2H3,(H,21,22)(H,23,24)/b20-10-/t11-,12-,14+/m1/s1.
What are the key properties of (2R)-2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]propanamide?
(2R)-2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]propanamide has a molecular weight of 368.46 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]propanamide is sourced from PubChem (CID 9398347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).