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

C17H14F2N4O2S — CID 9030622

IUPAC2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]acetamide
SMILESO=C(CNc1nc2ccccc2s1)N/N=C\c1ccc(OC(F)F)cc1
InChIInChI=1S/C17H14F2N4O2S/c18-16(19)25-12-7-5-11(6-8-12)9-21-23-15(24)10-20-17-22-13-3-1-2-4-14(13)26-17/h1-9,16H,10H2,(H,20,22)(H,23,24)/b21-9-
InChIKeyQUGARLFSMFRLOT-NKVSQWTQSA-N
MW376.39 g/mol
LogP3.46
Rot. Bonds7

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

2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]acetamide (PubChem CID 9030622) has the molecular formula C17H14F2N4O2S and a molecular weight of 376.39 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]acetamide
PubChem CID9030622
Molecular FormulaC17H14F2N4O2S
Molecular Weight376.39 g/mol
Exact Mass376.08
IUPAC Name2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]acetamide
SMILESO=C(CNc1nc2ccccc2s1)N/N=C\c1ccc(OC(F)F)cc1
InChIInChI=1S/C17H14F2N4O2S/c18-16(19)25-12-7-5-11(6-8-12)9-21-23-15(24)10-20-17-22-13-3-1-2-4-14(13)26-17/h1-9,16H,10H2,(H,20,22)(H,23,24)/b21-9-
InChIKeyQUGARLFSMFRLOT-NKVSQWTQSA-N
XLogP3.46
TPSA75.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 53.46
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

2-(1,3-benzothiazol-2-ylamino)-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide
CID 135771298
2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]acetamide
CID 9031064
2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]acetamide
CID 9030524
N-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-2-phenylacetamide
CID 6874469
2-[4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenoxy]acetate
CID 7457404
2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-1-(4-methoxyphenyl)propylideneamino]acetamide
CID 9031304
2-(1,3-benzothiazol-2-ylamino)-N-(pentan-3-ylideneamino)acetamide
CID 9030710
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(4-ethoxyphenyl)methylideneamino]acetamide
CID 1388068
2-(4-tert-butylphenoxy)-N-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]acetamide
CID 6141982
N-(1,3-benzothiazol-2-yl)-2-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]acetamide
CID 25140302
N-[[4-(difluoromethoxy)phenyl]methylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 5000162
ethyl 2-[4-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenoxy]acetate
CID 6062885

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]acetamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]acetamide (CID 9030622) is 2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]acetamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]acetamide is O=C(CNc1nc2ccccc2s1)N/N=C\c1ccc(OC(F)F)cc1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]acetamide?
The InChIKey is QUGARLFSMFRLOT-NKVSQWTQSA-N. The full InChI is InChI=1S/C17H14F2N4O2S/c18-16(19)25-12-7-5-11(6-8-12)9-21-23-15(24)10-20-17-22-13-3-1-2-4-14(13)26-17/h1-9,16H,10H2,(H,20,22)(H,23,24)/b21-9-.
What are the key properties of 2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]acetamide?
2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]acetamide has a molecular weight of 376.39 g/mol, XLogP of 3.46, 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)-[4-(difluoromethoxy)phenyl]methylideneamino]acetamide is sourced from PubChem (CID 9030622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).