2-(1,3-benzothiazol-2-ylamino)-N-(pentan-3-ylideneamino)acetamide

C14H18N4OS — CID 9030710

IUPAC2-(1,3-benzothiazol-2-ylamino)-N-(pentan-3-ylideneamino)acetamide
SMILESCCC(CC)=NNC(=O)CNc1nc2ccccc2s1
InChIInChI=1S/C14H18N4OS/c1-3-10(4-2)17-18-13(19)9-15-14-16-11-7-5-6-8-12(11)20-14/h5-8H,3-4,9H2,1-2H3,(H,15,16)(H,18,19)
InChIKeyCZERLXPOTRMKKS-UHFFFAOYSA-N
MW290.39 g/mol
LogP3.00
Rot. Bonds6

About 2-(1,3-benzothiazol-2-ylamino)-N-(pentan-3-ylideneamino)acetamide

2-(1,3-benzothiazol-2-ylamino)-N-(pentan-3-ylideneamino)acetamide (PubChem CID 9030710) has the molecular formula C14H18N4OS and a molecular weight of 290.39 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylamino)-N-(pentan-3-ylideneamino)acetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylamino)-N-(pentan-3-ylideneamino)acetamide
PubChem CID9030710
Molecular FormulaC14H18N4OS
Molecular Weight290.39 g/mol
Exact Mass290.12
IUPAC Name2-(1,3-benzothiazol-2-ylamino)-N-(pentan-3-ylideneamino)acetamide
SMILESCCC(CC)=NNC(=O)CNc1nc2ccccc2s1
InChIInChI=1S/C14H18N4OS/c1-3-10(4-2)17-18-13(19)9-15-14-16-11-7-5-6-8-12(11)20-14/h5-8H,3-4,9H2,1-2H3,(H,15,16)(H,18,19)
InChIKeyCZERLXPOTRMKKS-UHFFFAOYSA-N
XLogP3.00
TPSA66.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 53.00
H-Bond Donors ≤ 52
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

2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-1-thiophen-2-ylpropylideneamino]acetamide
CID 9031058
2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-1-(4-methoxyphenyl)propylideneamino]acetamide
CID 9031304
2-(1,3-benzothiazol-2-ylamino)-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide
CID 135771298
2-(1,3-benzothiazol-2-ylamino)-N-(2-methylpropyl)acetamide
CID 113219085
2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-1-(3,4-dimethoxyphenyl)propan-2-ylideneamino]acetamide
CID 9031104
ethyl 4-[[2-(1,3-benzothiazol-2-ylamino)acetyl]hydrazinylidene]piperidine-1-carboxylate
CID 9030687
N-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]propanamide
CID 47412721
2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]acetamide
CID 9030524
N-(1,3-benzothiazol-2-yl)-3,3-dimethylbutanamide
CID 710830
N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3,3-dimethylbutanamide
CID 47165966
N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-(methylamino)acetamide
CID 120703645
2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]acetamide
CID 9030880

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylamino)-N-(pentan-3-ylideneamino)acetamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylamino)-N-(pentan-3-ylideneamino)acetamide (CID 9030710) is 2-(1,3-benzothiazol-2-ylamino)-N-(pentan-3-ylideneamino)acetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylamino)-N-(pentan-3-ylideneamino)acetamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylamino)-N-(pentan-3-ylideneamino)acetamide is CCC(CC)=NNC(=O)CNc1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylamino)-N-(pentan-3-ylideneamino)acetamide?
The InChIKey is CZERLXPOTRMKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4OS/c1-3-10(4-2)17-18-13(19)9-15-14-16-11-7-5-6-8-12(11)20-14/h5-8H,3-4,9H2,1-2H3,(H,15,16)(H,18,19).
What are the key properties of 2-(1,3-benzothiazol-2-ylamino)-N-(pentan-3-ylideneamino)acetamide?
2-(1,3-benzothiazol-2-ylamino)-N-(pentan-3-ylideneamino)acetamide has a molecular weight of 290.39 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylamino)-N-(pentan-3-ylideneamino)acetamide is sourced from PubChem (CID 9030710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).