2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]acetamide

C18H16F2N4O2S — CID 9030871

IUPAC2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]acetamide
SMILESC/C(=N/NC(=O)CNc1nc2ccccc2s1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C18H16F2N4O2S/c1-11(12-6-8-13(9-7-12)26-17(19)20)23-24-16(25)10-21-18-22-14-4-2-3-5-15(14)27-18/h2-9,17H,10H2,1H3,(H,21,22)(H,24,25)/b23-11-
InChIKeyHZRWUQIESZZANI-KSEXSDGBSA-N
MW390.42 g/mol
LogP3.85
Rot. Bonds7

About 2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]acetamide

2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]acetamide (PubChem CID 9030871) has the molecular formula C18H16F2N4O2S and a molecular weight of 390.42 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]acetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]acetamide
PubChem CID9030871
Molecular FormulaC18H16F2N4O2S
Molecular Weight390.42 g/mol
Exact Mass390.10
IUPAC Name2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]acetamide
SMILESC/C(=N/NC(=O)CNc1nc2ccccc2s1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C18H16F2N4O2S/c1-11(12-6-8-13(9-7-12)26-17(19)20)23-24-16(25)10-21-18-22-14-4-2-3-5-15(14)27-18/h2-9,17H,10H2,1H3,(H,21,22)(H,24,25)/b23-11-
InChIKeyHZRWUQIESZZANI-KSEXSDGBSA-N
XLogP3.85
TPSA75.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 53.85
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

1-Ethyl-3-(6-(2-methoxyphenyl)benzo[d]thiazol-2-yl)urea
CID 71655597
N-[(4-methoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 220696
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)acetamide
CID 770971
N-[2-[4-[[4-(4-methoxyphenyl)-5,6-dihydro-4H-1,3-thiazin-2-yl]amino]phenyl]ethyl]-1,3-benzothiazol-2-amine
CID 11670084
N-(6-trifluoromethylbenzothiazole-2-yl)-2-(4-methoxyphenyl)acetamide
CID 77106257
2-(tert-butylamino)-N-methyl-N-[2-oxo-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]ethyl]acetamide
CID 122625084
Acetic acid, (2-benzothiazolylthio)-, ((4-methoxyphenyl)methylene)hydrazide
CID 6871209
(2E,5E)-2-(1,3-benzothiazol-2-ylimino)-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135924160
2-(1,3-benzothiazol-2-yl)-4-{1-[(4-methoxybenzyl)amino]ethylidene}-5-(trifluoromethyl)-2,4-dihydro-3H-pyrazol-3-one
CID 1388635
Benzothiazol-2-yl-[5-(4-methoxy-benzyl)-1,4,5,6-tetrahydro-[1,3,5]triazin-2-yl]-amine
CID 2030682
N-(1,3-benzothiazol-2-yl)-2-[[4-ethyl-5-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2196101
N-[(2E)-1,3-benzothiazol-2(3H)-ylidene]-2-({[(1E)-1-(4-methoxyphenyl)ethylidene]amino}oxy)acetamide
CID 9619111

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]acetamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]acetamide (CID 9030871) is 2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]acetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]acetamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]acetamide is C/C(=N/NC(=O)CNc1nc2ccccc2s1)c1ccc(OC(F)F)cc1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]acetamide?
The InChIKey is HZRWUQIESZZANI-KSEXSDGBSA-N. The full InChI is InChI=1S/C18H16F2N4O2S/c1-11(12-6-8-13(9-7-12)26-17(19)20)23-24-16(25)10-21-18-22-14-4-2-3-5-15(14)27-18/h2-9,17H,10H2,1H3,(H,21,22)(H,24,25)/b23-11-.
What are the key properties of 2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]acetamide?
2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]acetamide has a molecular weight of 390.42 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]acetamide is sourced from PubChem (CID 9030871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).