prop-2-enyl N-[2-[[6-[(2-methylsulfonylbenzoyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl]carbamate

C21H21N3O5S3 — CID 3860840

IUPACprop-2-enyl N-[2-[[6-[(2-methylsulfonylbenzoyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl]carbamate
SMILESC=CCOC(=O)NCCSc1nc2ccc(NC(=O)c3ccccc3S(C)(=O)=O)cc2s1
InChIInChI=1S/C21H21N3O5S3/c1-3-11-29-20(26)22-10-12-30-21-24-16-9-8-14(13-17(16)31-21)23-19(25)15-6-4-5-7-18(15)32(2,27)28/h3-9,13H,1,10-12H2,2H3,(H,22,26)(H,23,25)
InChIKeyCZSYIKURPASDRH-UHFFFAOYSA-N
MW491.62 g/mol
LogP3.96
Rot. Bonds9

About prop-2-enyl N-[2-[[6-[(2-methylsulfonylbenzoyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl]carbamate

prop-2-enyl N-[2-[[6-[(2-methylsulfonylbenzoyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl]carbamate (PubChem CID 3860840) has the molecular formula C21H21N3O5S3 and a molecular weight of 491.62 g/mol. Its IUPAC name is prop-2-enyl N-[2-[[6-[(2-methylsulfonylbenzoyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl]carbamate.

Molecular Properties

Compound Nameprop-2-enyl N-[2-[[6-[(2-methylsulfonylbenzoyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl]carbamate
PubChem CID3860840
Molecular FormulaC21H21N3O5S3
Molecular Weight491.62 g/mol
Exact Mass491.06
IUPAC Nameprop-2-enyl N-[2-[[6-[(2-methylsulfonylbenzoyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl]carbamate
SMILESC=CCOC(=O)NCCSc1nc2ccc(NC(=O)c3ccccc3S(C)(=O)=O)cc2s1
InChIInChI=1S/C21H21N3O5S3/c1-3-11-29-20(26)22-10-12-30-21-24-16-9-8-14(13-17(16)31-21)23-19(25)15-6-4-5-7-18(15)32(2,27)28/h3-9,13H,1,10-12H2,2H3,(H,22,26)(H,23,25)
InChIKeyCZSYIKURPASDRH-UHFFFAOYSA-N
XLogP3.96
TPSA114.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.62
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[2-[[6-[(2-methylsulfonylbenzoyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl]carbamate?
The IUPAC name of prop-2-enyl N-[2-[[6-[(2-methylsulfonylbenzoyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl]carbamate (CID 3860840) is prop-2-enyl N-[2-[[6-[(2-methylsulfonylbenzoyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl]carbamate.
What is the SMILES notation for prop-2-enyl N-[2-[[6-[(2-methylsulfonylbenzoyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl]carbamate?
The canonical SMILES for prop-2-enyl N-[2-[[6-[(2-methylsulfonylbenzoyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl]carbamate is C=CCOC(=O)NCCSc1nc2ccc(NC(=O)c3ccccc3S(C)(=O)=O)cc2s1.
What is the InChIKey of prop-2-enyl N-[2-[[6-[(2-methylsulfonylbenzoyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl]carbamate?
The InChIKey is CZSYIKURPASDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5S3/c1-3-11-29-20(26)22-10-12-30-21-24-16-9-8-14(13-17(16)31-21)23-19(25)15-6-4-5-7-18(15)32(2,27)28/h3-9,13H,1,10-12H2,2H3,(H,22,26)(H,23,25).
What are the key properties of prop-2-enyl N-[2-[[6-[(2-methylsulfonylbenzoyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl]carbamate?
prop-2-enyl N-[2-[[6-[(2-methylsulfonylbenzoyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl]carbamate has a molecular weight of 491.62 g/mol, XLogP of 3.96, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-[2-[[6-[(2-methylsulfonylbenzoyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl]carbamate is sourced from PubChem (CID 3860840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).