N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-propan-2-yloxybenzamide

C22H24N2O4S — CID 40951542

IUPACN-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-propan-2-yloxybenzamide
SMILESC=CCn1/c(=N/C(=O)c2ccc(OC(C)C)cc2)sc2cc(OC)c(OC)cc21
InChIInChI=1S/C22H24N2O4S/c1-6-11-24-17-12-18(26-4)19(27-5)13-20(17)29-22(24)23-21(25)15-7-9-16(10-8-15)28-14(2)3/h6-10,12-14H,1,11H2,2-5H3/b23-22-
InChIKeyTUXYOCKMTLWJIC-FCQUAONHSA-N
MW412.51 g/mol
LogP4.43
Rot. Bonds7

About N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-propan-2-yloxybenzamide

N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-propan-2-yloxybenzamide (PubChem CID 40951542) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-propan-2-yloxybenzamide
PubChem CID40951542
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC NameN-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-propan-2-yloxybenzamide
SMILESC=CCn1/c(=N/C(=O)c2ccc(OC(C)C)cc2)sc2cc(OC)c(OC)cc21
InChIInChI=1S/C22H24N2O4S/c1-6-11-24-17-12-18(26-4)19(27-5)13-20(17)29-22(24)23-21(25)15-7-9-16(10-8-15)28-14(2)3/h6-10,12-14H,1,11H2,2-5H3/b23-22-
InChIKeyTUXYOCKMTLWJIC-FCQUAONHSA-N
XLogP4.43
TPSA62.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-propan-2-yloxy-N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3410426
N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-propan-2-yloxybenzamide
CID 4162516
N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-(dimethylsulfamoyl)benzamide
CID 18572808
N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-methylpropanamide
CID 40508949
4-(benzenesulfonamido)-N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 121043843
N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3380936
N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-nitrobenzamide
CID 40508854
N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methoxybenzamide
CID 3351669
N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-phenoxybenzamide
CID 43980130
4-tert-butyl-N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5206212
N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methylbenzamide
CID 41016385
methyl 4-[(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate
CID 40997296

Frequently Asked Questions

What is the IUPAC name of N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-propan-2-yloxybenzamide?
The IUPAC name of N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-propan-2-yloxybenzamide (CID 40951542) is N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-propan-2-yloxybenzamide.
What is the SMILES notation for N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-propan-2-yloxybenzamide?
The canonical SMILES for N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-propan-2-yloxybenzamide is C=CCn1/c(=N/C(=O)c2ccc(OC(C)C)cc2)sc2cc(OC)c(OC)cc21.
What is the InChIKey of N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-propan-2-yloxybenzamide?
The InChIKey is TUXYOCKMTLWJIC-FCQUAONHSA-N. The full InChI is InChI=1S/C22H24N2O4S/c1-6-11-24-17-12-18(26-4)19(27-5)13-20(17)29-22(24)23-21(25)15-7-9-16(10-8-15)28-14(2)3/h6-10,12-14H,1,11H2,2-5H3/b23-22-.
What are the key properties of N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-propan-2-yloxybenzamide?
N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-propan-2-yloxybenzamide has a molecular weight of 412.51 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-propan-2-yloxybenzamide is sourced from PubChem (CID 40951542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).