methyl 4-[(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate

C22H22N2O3S — CID 40997296

IUPACmethyl 4-[(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate
SMILESC=CCn1/c(=N/C(=O)c2ccc(C(=O)OC)cc2)sc2cc(C(C)C)ccc21
InChIInChI=1S/C22H22N2O3S/c1-5-12-24-18-11-10-17(14(2)3)13-19(18)28-22(24)23-20(25)15-6-8-16(9-7-15)21(26)27-4/h5-11,13-14H,1,12H2,2-4H3/b23-22-
InChIKeyNKVWCMOBYRBDEQ-FCQUAONHSA-N
MW394.50 g/mol
LogP4.54
Rot. Bonds5

About methyl 4-[(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate

methyl 4-[(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate (PubChem CID 40997296) has the molecular formula C22H22N2O3S and a molecular weight of 394.50 g/mol. Its IUPAC name is methyl 4-[(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate
PubChem CID40997296
Molecular FormulaC22H22N2O3S
Molecular Weight394.50 g/mol
Exact Mass394.14
IUPAC Namemethyl 4-[(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate
SMILESC=CCn1/c(=N/C(=O)c2ccc(C(=O)OC)cc2)sc2cc(C(C)C)ccc21
InChIInChI=1S/C22H22N2O3S/c1-5-12-24-18-11-10-17(14(2)3)13-19(18)28-22(24)23-20(25)15-6-8-16(9-7-15)21(26)27-4/h5-11,13-14H,1,12H2,2-4H3/b23-22-
InChIKeyNKVWCMOBYRBDEQ-FCQUAONHSA-N
XLogP4.54
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(4-bromobenzoyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 5103871
methyl 2-(4-tert-butylbenzoyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 4530838
4-[bis(prop-2-enyl)sulfamoyl]-N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40997299
methyl 4-[(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate
CID 3373916
4-(benzenesulfonamido)-N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 121043831
methyl 2-(3,5-dimethylbenzoyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 43942597
N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)furan-2-carboxamide
CID 40508521
N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)pyrazine-2-carboxamide
CID 43943544
N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3380936
N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methoxybenzamide
CID 3351669
4-tert-butyl-N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5206212
4-acetyl-N-(6-propan-2-yl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43984224

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate?
The IUPAC name of methyl 4-[(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate (CID 40997296) is methyl 4-[(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate?
The canonical SMILES for methyl 4-[(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate is C=CCn1/c(=N/C(=O)c2ccc(C(=O)OC)cc2)sc2cc(C(C)C)ccc21.
What is the InChIKey of methyl 4-[(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate?
The InChIKey is NKVWCMOBYRBDEQ-FCQUAONHSA-N. The full InChI is InChI=1S/C22H22N2O3S/c1-5-12-24-18-11-10-17(14(2)3)13-19(18)28-22(24)23-20(25)15-6-8-16(9-7-15)21(26)27-4/h5-11,13-14H,1,12H2,2-4H3/b23-22-.
What are the key properties of methyl 4-[(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate?
methyl 4-[(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate has a molecular weight of 394.50 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate is sourced from PubChem (CID 40997296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).