N-(6-methylsulfanyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfonylbenzamide

C21H22N2O3S3 — CID 41149188

IUPACN-(6-methylsulfanyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfonylbenzamide
SMILESC=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)C(C)C)cc2)sc2cc(SC)ccc21
InChIInChI=1S/C21H22N2O3S3/c1-5-12-23-18-11-8-16(27-4)13-19(18)28-21(23)22-20(24)15-6-9-17(10-7-15)29(25,26)14(2)3/h5-11,13-14H,1,12H2,2-4H3/b22-21-
InChIKeyLBGNYBALUQQJOD-DQRAZIAOSA-N
MW446.62 g/mol
LogP4.53
Rot. Bonds6

About N-(6-methylsulfanyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfonylbenzamide

N-(6-methylsulfanyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfonylbenzamide (PubChem CID 41149188) has the molecular formula C21H22N2O3S3 and a molecular weight of 446.62 g/mol. Its IUPAC name is N-(6-methylsulfanyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-(6-methylsulfanyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfonylbenzamide
PubChem CID41149188
Molecular FormulaC21H22N2O3S3
Molecular Weight446.62 g/mol
Exact Mass446.08
IUPAC NameN-(6-methylsulfanyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfonylbenzamide
SMILESC=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)C(C)C)cc2)sc2cc(SC)ccc21
InChIInChI=1S/C21H22N2O3S3/c1-5-12-23-18-11-8-16(27-4)13-19(18)28-21(23)22-20(24)15-6-9-17(10-7-15)29(25,26)14(2)3/h5-11,13-14H,1,12H2,2-4H3/b22-21-
InChIKeyLBGNYBALUQQJOD-DQRAZIAOSA-N
XLogP4.53
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.62
LogP ≤ 54.53
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-ylsulfonyl-N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41148907
4-methylsulfanyl-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40952032
4-methylsulfonyl-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 16799709
4-[bis(prop-2-enyl)sulfamoyl]-N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40997299
4-tert-butyl-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3347814
4-ethylsulfonyl-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41044671
methyl 4-[(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate
CID 3373916
4-methyl-N-(6-methylsulfanyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide
CID 40891763
N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methylsulfonylbenzamide
CID 40697761
methyl 4-[(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate
CID 40997296
N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfonylbenzamide
CID 40700113
N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-(dipropylsulfamoyl)benzamide
CID 4990493

Frequently Asked Questions

What is the IUPAC name of N-(6-methylsulfanyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfonylbenzamide?
The IUPAC name of N-(6-methylsulfanyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfonylbenzamide (CID 41149188) is N-(6-methylsulfanyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfonylbenzamide.
What is the SMILES notation for N-(6-methylsulfanyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfonylbenzamide?
The canonical SMILES for N-(6-methylsulfanyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfonylbenzamide is C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)C(C)C)cc2)sc2cc(SC)ccc21.
What is the InChIKey of N-(6-methylsulfanyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfonylbenzamide?
The InChIKey is LBGNYBALUQQJOD-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H22N2O3S3/c1-5-12-23-18-11-8-16(27-4)13-19(18)28-21(23)22-20(24)15-6-9-17(10-7-15)29(25,26)14(2)3/h5-11,13-14H,1,12H2,2-4H3/b22-21-.
What are the key properties of N-(6-methylsulfanyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfonylbenzamide?
N-(6-methylsulfanyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfonylbenzamide has a molecular weight of 446.62 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methylsulfanyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfonylbenzamide is sourced from PubChem (CID 41149188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).