3-[3-[N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]phenyl]-1,3-oxazolidin-2-one

C18H16N4O2S — CID 126798842

IUPAC3-[3-[N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]phenyl]-1,3-oxazolidin-2-one
SMILESCC(=NNc1nc2ccccc2s1)c1cccc(N2CCOC2=O)c1
InChIInChI=1S/C18H16N4O2S/c1-12(20-21-17-19-15-7-2-3-8-16(15)25-17)13-5-4-6-14(11-13)22-9-10-24-18(22)23/h2-8,11H,9-10H2,1H3,(H,19,21)
InChIKeyCQADORAEAIDXIU-UHFFFAOYSA-N
MW352.42 g/mol
LogP4.09
Rot. Bonds4

About 3-[3-[N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]phenyl]-1,3-oxazolidin-2-one

3-[3-[N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]phenyl]-1,3-oxazolidin-2-one (PubChem CID 126798842) has the molecular formula C18H16N4O2S and a molecular weight of 352.42 g/mol. Its IUPAC name is 3-[3-[N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]phenyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[3-[N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]phenyl]-1,3-oxazolidin-2-one
PubChem CID126798842
Molecular FormulaC18H16N4O2S
Molecular Weight352.42 g/mol
Exact Mass352.10
IUPAC Name3-[3-[N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]phenyl]-1,3-oxazolidin-2-one
SMILESCC(=NNc1nc2ccccc2s1)c1cccc(N2CCOC2=O)c1
InChIInChI=1S/C18H16N4O2S/c1-12(20-21-17-19-15-7-2-3-8-16(15)25-17)13-5-4-6-14(11-13)22-9-10-24-18(22)23/h2-8,11H,9-10H2,1H3,(H,19,21)
InChIKeyCQADORAEAIDXIU-UHFFFAOYSA-N
XLogP4.09
TPSA66.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 54.09
H-Bond Donors ≤ 51
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

N-[(Z)-1-(3-fluorophenyl)ethylideneamino]-1,3-benzothiazol-2-amine
CID 29223445
N-[(Z)-1-[3-(difluoromethoxy)phenyl]ethylideneamino]-1,3-benzothiazol-2-amine
CID 9017037
N-(1-pyridin-3-ylethylideneamino)-1,3-benzothiazol-2-amine
CID 4283631
2-[(E)-N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]-1H-pyridin-4-one
CID 145130276
N-[(E)-1-(2-aminophenyl)ethylideneamino]-1,3-benzothiazol-2-amine
CID 162655441
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-(2-oxo-1,3-oxazolidin-3-yl)benzamide
CID 75415202
N-[(Z)-1-(2,5-difluorophenyl)ethylideneamino]-1,3-benzothiazol-2-amine
CID 9017093
N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(2-oxo-1,3-oxazolidin-3-yl)benzamide
CID 86836373
6-[5-[N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]thiophen-2-yl]pyridine-2-carboxylic acid
CID 78168402
N-[1-(4-phenylmethoxyphenyl)ethylideneamino]-1,3-benzothiazol-2-amine
CID 3249853
3-[3-[(E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoyl]phenyl]-1,3-oxazolidin-2-one
CID 60602616
N-[(E)-1-pyrimidin-4-ylethylideneamino]-1,3-benzothiazol-2-amine
CID 5351439

Frequently Asked Questions

What is the IUPAC name of 3-[3-[N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]phenyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[3-[N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]phenyl]-1,3-oxazolidin-2-one (CID 126798842) is 3-[3-[N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]phenyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[3-[N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]phenyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[3-[N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]phenyl]-1,3-oxazolidin-2-one is CC(=NNc1nc2ccccc2s1)c1cccc(N2CCOC2=O)c1.
What is the InChIKey of 3-[3-[N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]phenyl]-1,3-oxazolidin-2-one?
The InChIKey is CQADORAEAIDXIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2S/c1-12(20-21-17-19-15-7-2-3-8-16(15)25-17)13-5-4-6-14(11-13)22-9-10-24-18(22)23/h2-8,11H,9-10H2,1H3,(H,19,21).
What are the key properties of 3-[3-[N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]phenyl]-1,3-oxazolidin-2-one?
3-[3-[N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]phenyl]-1,3-oxazolidin-2-one has a molecular weight of 352.42 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[N-(1,3-benzothiazol-2-ylamino)-C-methylcarbonimidoyl]phenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 126798842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).