4-chloro-N-(propan-2-ylideneamino)-7-(trifluoromethyl)-1,3-benzothiazol-2-amine

C11H9ClF3N3S — CID 50882528

IUPAC4-chloro-N-(propan-2-ylideneamino)-7-(trifluoromethyl)-1,3-benzothiazol-2-amine
SMILESCC(C)=NNc1nc2c(Cl)ccc(C(F)(F)F)c2s1
InChIInChI=1S/C11H9ClF3N3S/c1-5(2)17-18-10-16-8-7(12)4-3-6(9(8)19-10)11(13,14)15/h3-4H,1-2H3,(H,16,18)
InChIKeyRSMMPYKZWRJZBV-UHFFFAOYSA-N
MW307.73 g/mol
LogP4.78
Rot. Bonds2

About 4-chloro-N-(propan-2-ylideneamino)-7-(trifluoromethyl)-1,3-benzothiazol-2-amine

4-chloro-N-(propan-2-ylideneamino)-7-(trifluoromethyl)-1,3-benzothiazol-2-amine (PubChem CID 50882528) has the molecular formula C11H9ClF3N3S and a molecular weight of 307.73 g/mol. Its IUPAC name is 4-chloro-N-(propan-2-ylideneamino)-7-(trifluoromethyl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name4-chloro-N-(propan-2-ylideneamino)-7-(trifluoromethyl)-1,3-benzothiazol-2-amine
PubChem CID50882528
Molecular FormulaC11H9ClF3N3S
Molecular Weight307.73 g/mol
Exact Mass307.02
IUPAC Name4-chloro-N-(propan-2-ylideneamino)-7-(trifluoromethyl)-1,3-benzothiazol-2-amine
SMILESCC(C)=NNc1nc2c(Cl)ccc(C(F)(F)F)c2s1
InChIInChI=1S/C11H9ClF3N3S/c1-5(2)17-18-10-16-8-7(12)4-3-6(9(8)19-10)11(13,14)15/h3-4H,1-2H3,(H,16,18)
InChIKeyRSMMPYKZWRJZBV-UHFFFAOYSA-N
XLogP4.78
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.73
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[4-[5-chloro-2-(2-propan-2-ylidenehydrazinyl)-1,3-benzothiazol-4-yl]piperazin-1-yl]propan-1-one
CID 50882833
6-bromo-N-[(Z)-butan-2-ylideneamino]-4-(trifluoromethyl)-1,3-benzothiazol-2-amine
CID 50882473
N-(4,7-dichloro-1,3-benzothiazol-2-yl)propanamide
CID 2150740
N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetamide
CID 121028814
2-(diaminomethylideneamino)-N-[4-methoxy-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide
CID 15050549
N-[[2,6-dichloro-3-(trifluoromethyl)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168617137
6-bromo-N-[(Z)-butan-2-ylideneamino]-5-(trifluoromethyl)-1,3-benzothiazol-2-amine
CID 50882587
1-[2-[4-chloro-3-(trifluoromethyl)anilino]-4-methyl-1,3-thiazol-5-yl]ethanone
CID 118732493
(2E)-2-[[4-chloro-3-(trifluoromethyl)phenyl]hydrazinylidene]propanoic acid
CID 134113266
N-(4,7-dichloro-1,3-benzothiazol-2-yl)-4-methylbenzenesulfonamide
CID 16934005
2,8-dichloro-3-ethyl-5-(trifluoromethyl)quinoline
CID 55225059
4-[cyclopentyl(methyl)sulfamoyl]-N-(4,7-dichloro-1,3-benzothiazol-2-yl)benzamide
CID 43947389

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(propan-2-ylideneamino)-7-(trifluoromethyl)-1,3-benzothiazol-2-amine?
The IUPAC name of 4-chloro-N-(propan-2-ylideneamino)-7-(trifluoromethyl)-1,3-benzothiazol-2-amine (CID 50882528) is 4-chloro-N-(propan-2-ylideneamino)-7-(trifluoromethyl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for 4-chloro-N-(propan-2-ylideneamino)-7-(trifluoromethyl)-1,3-benzothiazol-2-amine?
The canonical SMILES for 4-chloro-N-(propan-2-ylideneamino)-7-(trifluoromethyl)-1,3-benzothiazol-2-amine is CC(C)=NNc1nc2c(Cl)ccc(C(F)(F)F)c2s1.
What is the InChIKey of 4-chloro-N-(propan-2-ylideneamino)-7-(trifluoromethyl)-1,3-benzothiazol-2-amine?
The InChIKey is RSMMPYKZWRJZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF3N3S/c1-5(2)17-18-10-16-8-7(12)4-3-6(9(8)19-10)11(13,14)15/h3-4H,1-2H3,(H,16,18).
What are the key properties of 4-chloro-N-(propan-2-ylideneamino)-7-(trifluoromethyl)-1,3-benzothiazol-2-amine?
4-chloro-N-(propan-2-ylideneamino)-7-(trifluoromethyl)-1,3-benzothiazol-2-amine has a molecular weight of 307.73 g/mol, XLogP of 4.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(propan-2-ylideneamino)-7-(trifluoromethyl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 50882528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).