2,4-dichloro-N-(3-propan-2-yl-1,3-thiazetidin-2-ylidene)benzamide

C12H12Cl2N2OS — CID 14867417

IUPAC2,4-dichloro-N-(3-propan-2-yl-1,3-thiazetidin-2-ylidene)benzamide
SMILESCC(C)N1CS/C1=N/C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H12Cl2N2OS/c1-7(2)16-6-18-12(16)15-11(17)9-4-3-8(13)5-10(9)14/h3-5,7H,6H2,1-2H3/b15-12+
InChIKeyLPXPPXTUSXGGTH-NTCAYCPXSA-N
MW303.21 g/mol
LogP3.90
Rot. Bonds2

About 2,4-dichloro-N-(3-propan-2-yl-1,3-thiazetidin-2-ylidene)benzamide

2,4-dichloro-N-(3-propan-2-yl-1,3-thiazetidin-2-ylidene)benzamide (PubChem CID 14867417) has the molecular formula C12H12Cl2N2OS and a molecular weight of 303.21 g/mol. Its IUPAC name is 2,4-dichloro-N-(3-propan-2-yl-1,3-thiazetidin-2-ylidene)benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-(3-propan-2-yl-1,3-thiazetidin-2-ylidene)benzamide
PubChem CID14867417
Molecular FormulaC12H12Cl2N2OS
Molecular Weight303.21 g/mol
Exact Mass302.00
IUPAC Name2,4-dichloro-N-(3-propan-2-yl-1,3-thiazetidin-2-ylidene)benzamide
SMILESCC(C)N1CS/C1=N/C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H12Cl2N2OS/c1-7(2)16-6-18-12(16)15-11(17)9-4-3-8(13)5-10(9)14/h3-5,7H,6H2,1-2H3/b15-12+
InChIKeyLPXPPXTUSXGGTH-NTCAYCPXSA-N
XLogP3.90
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.21
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2,4-dichloro-N-methylidenebenzamide
CID 70837657
N-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-2,4-dichlorobenzamide
CID 4056926
methyl 2-[3-cyclopropyl-2-(2,4-dichlorobenzoyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 139669869
3-(2,4-dichlorophenyl)-2-methyl-3-oxopropanoic acid
CID 116918261
(E)-N-(5-chloro-1,3-benzoxazol-2-yl)-3-propan-2-yl-1,3-thiazetidin-2-imine
CID 177479201
1-(2,4-dichlorophenyl)-2-hydroxy-3-methylbutan-1-one
CID 130517010
(2,4-dichlorophenyl)-(3,4,5-trimethylpiperazin-1-yl)methanone
CID 110662344
methyl 2-[4,5-dichloro-2-(2,4-dichlorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 43941991
(2,4-dichlorophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106671362
2,4-dichloro-N-(1-phenylpyridazin-4-ylidene)benzamide
CID 13206641
2,4-dichloro-N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43979791
1-(2,4-dichlorophenyl)-3-methylhexan-1-one
CID 114968710

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-(3-propan-2-yl-1,3-thiazetidin-2-ylidene)benzamide?
The IUPAC name of 2,4-dichloro-N-(3-propan-2-yl-1,3-thiazetidin-2-ylidene)benzamide (CID 14867417) is 2,4-dichloro-N-(3-propan-2-yl-1,3-thiazetidin-2-ylidene)benzamide.
What is the SMILES notation for 2,4-dichloro-N-(3-propan-2-yl-1,3-thiazetidin-2-ylidene)benzamide?
The canonical SMILES for 2,4-dichloro-N-(3-propan-2-yl-1,3-thiazetidin-2-ylidene)benzamide is CC(C)N1CS/C1=N/C(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-N-(3-propan-2-yl-1,3-thiazetidin-2-ylidene)benzamide?
The InChIKey is LPXPPXTUSXGGTH-NTCAYCPXSA-N. The full InChI is InChI=1S/C12H12Cl2N2OS/c1-7(2)16-6-18-12(16)15-11(17)9-4-3-8(13)5-10(9)14/h3-5,7H,6H2,1-2H3/b15-12+.
What are the key properties of 2,4-dichloro-N-(3-propan-2-yl-1,3-thiazetidin-2-ylidene)benzamide?
2,4-dichloro-N-(3-propan-2-yl-1,3-thiazetidin-2-ylidene)benzamide has a molecular weight of 303.21 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-(3-propan-2-yl-1,3-thiazetidin-2-ylidene)benzamide is sourced from PubChem (CID 14867417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).