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

C19H17N3O5S2 — CID 43942908

IUPACmethyl 2-[(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate
SMILESC=CCn1/c(=N/C(=O)c2ccccc2C(=O)OC)sc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C19H17N3O5S2/c1-3-10-22-15-9-8-12(29(20,25)26)11-16(15)28-19(22)21-17(23)13-6-4-5-7-14(13)18(24)27-2/h3-9,11H,1,10H2,2H3,(H2,20,25,26)/b21-19-
InChIKeyOSCUUYPJODUDSD-VZCXRCSSSA-N
MW431.50 g/mol
LogP2.06
Rot. Bonds5

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

methyl 2-[(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate (PubChem CID 43942908) has the molecular formula C19H17N3O5S2 and a molecular weight of 431.50 g/mol. Its IUPAC name is methyl 2-[(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate
PubChem CID43942908
Molecular FormulaC19H17N3O5S2
Molecular Weight431.50 g/mol
Exact Mass431.06
IUPAC Namemethyl 2-[(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate
SMILESC=CCn1/c(=N/C(=O)c2ccccc2C(=O)OC)sc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C19H17N3O5S2/c1-3-10-22-15-9-8-12(29(20,25)26)11-16(15)28-19(22)21-17(23)13-6-4-5-7-14(13)18(24)27-2/h3-9,11H,1,10H2,2H3,(H2,20,25,26)/b21-19-
InChIKeyOSCUUYPJODUDSD-VZCXRCSSSA-N
XLogP2.06
TPSA120.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4150964
methyl 4-[(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate
CID 3373916
2-ethylsulfonyl-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41004933
4-ethylsulfonyl-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41044671
3,5-dichloro-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3605563
4-[(4-methoxyphenyl)sulfonylamino]-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
CID 121045447
2-(4-ethylphenyl)-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43944882
2-bromo-N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3689396
3-[(4-methylphenyl)sulfonylamino]-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
CID 121042558
N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]naphthalene-1-carboxamide
CID 4050285
2-methyl-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43943389
N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-methoxybenzamide
CID 4197664

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate?
The IUPAC name of methyl 2-[(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate (CID 43942908) is methyl 2-[(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate.
What is the SMILES notation for methyl 2-[(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate?
The canonical SMILES for methyl 2-[(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate is C=CCn1/c(=N/C(=O)c2ccccc2C(=O)OC)sc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of methyl 2-[(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate?
The InChIKey is OSCUUYPJODUDSD-VZCXRCSSSA-N. The full InChI is InChI=1S/C19H17N3O5S2/c1-3-10-22-15-9-8-12(29(20,25)26)11-16(15)28-19(22)21-17(23)13-6-4-5-7-14(13)18(24)27-2/h3-9,11H,1,10H2,2H3,(H2,20,25,26)/b21-19-.
What are the key properties of methyl 2-[(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate?
methyl 2-[(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate has a molecular weight of 431.50 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate is sourced from PubChem (CID 43942908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).