N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-phenoxybenzamide

C25H24N2O2S2 — CID 30680534

IUPACN-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-phenoxybenzamide
SMILESCSCCn1/c(=N/C(=O)c2ccccc2Oc2ccccc2)sc2cc(C)c(C)cc21
InChIInChI=1S/C25H24N2O2S2/c1-17-15-21-23(16-18(17)2)31-25(27(21)13-14-30-3)26-24(28)20-11-7-8-12-22(20)29-19-9-5-4-6-10-19/h4-12,15-16H,13-14H2,1-3H3/b26-25-
InChIKeyVDCXPAQJGYBFJS-QPLCGJKRSA-N
MW448.61 g/mol
LogP6.22
Rot. Bonds6

About N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-phenoxybenzamide

N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-phenoxybenzamide (PubChem CID 30680534) has the molecular formula C25H24N2O2S2 and a molecular weight of 448.61 g/mol. Its IUPAC name is N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-phenoxybenzamide.

Molecular Properties

Compound NameN-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-phenoxybenzamide
PubChem CID30680534
Molecular FormulaC25H24N2O2S2
Molecular Weight448.61 g/mol
Exact Mass448.13
IUPAC NameN-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-phenoxybenzamide
SMILESCSCCn1/c(=N/C(=O)c2ccccc2Oc2ccccc2)sc2cc(C)c(C)cc21
InChIInChI=1S/C25H24N2O2S2/c1-17-15-21-23(16-18(17)2)31-25(27(21)13-14-30-3)26-24(28)20-11-7-8-12-22(20)29-19-9-5-4-6-10-19/h4-12,15-16H,13-14H2,1-3H3/b26-25-
InChIKeyVDCXPAQJGYBFJS-QPLCGJKRSA-N
XLogP6.22
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.61
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-methoxy-N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 40699936
N-(6-methyl-3-propyl-1,3-benzothiazol-2-ylidene)-2-phenoxybenzamide
CID 43984041
2,5-dichloro-N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]thiophene-3-carboxamide
CID 30680520
2-methoxy-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide
CID 40697673
2-phenoxy-N-(3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43983436
2,5-dichloro-N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 30680515
N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-ethoxybenzamide
CID 41125875
2,3-dimethoxy-N-[6-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 41124950
ethyl 3-(2-methylsulfanylethyl)-2-(4-phenoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 30680485
N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-methoxybenzamide
CID 41016439
4-benzylsulfanyl-N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]butanamide
CID 121055381
N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-ethylsulfanylbenzamide
CID 30680540

Frequently Asked Questions

What is the IUPAC name of N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-phenoxybenzamide?
The IUPAC name of N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-phenoxybenzamide (CID 30680534) is N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-phenoxybenzamide.
What is the SMILES notation for N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-phenoxybenzamide?
The canonical SMILES for N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-phenoxybenzamide is CSCCn1/c(=N/C(=O)c2ccccc2Oc2ccccc2)sc2cc(C)c(C)cc21.
What is the InChIKey of N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-phenoxybenzamide?
The InChIKey is VDCXPAQJGYBFJS-QPLCGJKRSA-N. The full InChI is InChI=1S/C25H24N2O2S2/c1-17-15-21-23(16-18(17)2)31-25(27(21)13-14-30-3)26-24(28)20-11-7-8-12-22(20)29-19-9-5-4-6-10-19/h4-12,15-16H,13-14H2,1-3H3/b26-25-.
What are the key properties of N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-phenoxybenzamide?
N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-phenoxybenzamide has a molecular weight of 448.61 g/mol, XLogP of 6.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-phenoxybenzamide is sourced from PubChem (CID 30680534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).