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

C20H23N5O3S2 — CID 3447466

IUPACprop-2-enyl N-[2-[[6-[3-(2-methylimidazol-1-yl)propanoylamino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl]carbamate
SMILESC=CCOC(=O)NCCSc1nc2ccc(NC(=O)CCn3ccnc3C)cc2s1
InChIInChI=1S/C20H23N5O3S2/c1-3-11-28-19(27)22-8-12-29-20-24-16-5-4-15(13-17(16)30-20)23-18(26)6-9-25-10-7-21-14(25)2/h3-5,7,10,13H,1,6,8-9,11-12H2,2H3,(H,22,27)(H,23,26)
InChIKeyGKQPCSNQLGRQJY-UHFFFAOYSA-N
MW445.57 g/mol
LogP3.83
Rot. Bonds10

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

prop-2-enyl N-[2-[[6-[3-(2-methylimidazol-1-yl)propanoylamino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl]carbamate (PubChem CID 3447466) has the molecular formula C20H23N5O3S2 and a molecular weight of 445.57 g/mol. Its IUPAC name is prop-2-enyl N-[2-[[6-[3-(2-methylimidazol-1-yl)propanoylamino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl]carbamate.

Molecular Properties

Compound Nameprop-2-enyl N-[2-[[6-[3-(2-methylimidazol-1-yl)propanoylamino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl]carbamate
PubChem CID3447466
Molecular FormulaC20H23N5O3S2
Molecular Weight445.57 g/mol
Exact Mass445.12
IUPAC Nameprop-2-enyl N-[2-[[6-[3-(2-methylimidazol-1-yl)propanoylamino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl]carbamate
SMILESC=CCOC(=O)NCCSc1nc2ccc(NC(=O)CCn3ccnc3C)cc2s1
InChIInChI=1S/C20H23N5O3S2/c1-3-11-28-19(27)22-8-12-29-20-24-16-5-4-15(13-17(16)30-20)23-18(26)6-9-25-10-7-21-14(25)2/h3-5,7,10,13H,1,6,8-9,11-12H2,2H3,(H,22,27)(H,23,26)
InChIKeyGKQPCSNQLGRQJY-UHFFFAOYSA-N
XLogP3.83
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 53.83
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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Related Compounds

prop-2-enyl N-[2-[[6-[(1,5-dimethylpyrazole-3-carbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl]carbamate
CID 3861452
prop-2-enyl N-[2-[[6-[[2-(4-methylphenyl)sulfonylacetyl]amino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl]carbamate
CID 3447477
N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3-benzothiazol-6-yl]-3-(2-methylimidazol-1-yl)propanamide
CID 3387521
prop-2-enyl N-[2-[[6-[(1-cyanocyclopropanecarbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl]carbamate
CID 3275685
prop-2-enyl N-[2-[[6-[(2-methylsulfonylbenzoyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl]carbamate
CID 3860840
prop-2-enyl N-[2-[[6-[(3-oxo-1,2-dihydroindene-1-carbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl]carbamate
CID 3869474
3-amino-N-(2-propylsulfanyl-1,3-benzothiazol-6-yl)propanamide
CID 165354359
N-[2-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]pentanamide
CID 46264199
N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 3125635
2-(1-methylimidazol-2-yl)sulfanyl-N-[2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide
CID 23905543
methyl N-[2-oxo-2-[[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]amino]ethyl]carbamate
CID 3689879
N-[2-(benzotriazol-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]-3-(2-methyl-4-nitroimidazol-1-yl)propanamide
CID 5019372

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[2-[[6-[3-(2-methylimidazol-1-yl)propanoylamino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl]carbamate?
The IUPAC name of prop-2-enyl N-[2-[[6-[3-(2-methylimidazol-1-yl)propanoylamino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl]carbamate (CID 3447466) is prop-2-enyl N-[2-[[6-[3-(2-methylimidazol-1-yl)propanoylamino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl]carbamate.
What is the SMILES notation for prop-2-enyl N-[2-[[6-[3-(2-methylimidazol-1-yl)propanoylamino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl]carbamate?
The canonical SMILES for prop-2-enyl N-[2-[[6-[3-(2-methylimidazol-1-yl)propanoylamino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl]carbamate is C=CCOC(=O)NCCSc1nc2ccc(NC(=O)CCn3ccnc3C)cc2s1.
What is the InChIKey of prop-2-enyl N-[2-[[6-[3-(2-methylimidazol-1-yl)propanoylamino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl]carbamate?
The InChIKey is GKQPCSNQLGRQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3S2/c1-3-11-28-19(27)22-8-12-29-20-24-16-5-4-15(13-17(16)30-20)23-18(26)6-9-25-10-7-21-14(25)2/h3-5,7,10,13H,1,6,8-9,11-12H2,2H3,(H,22,27)(H,23,26).
What are the key properties of prop-2-enyl N-[2-[[6-[3-(2-methylimidazol-1-yl)propanoylamino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl]carbamate?
prop-2-enyl N-[2-[[6-[3-(2-methylimidazol-1-yl)propanoylamino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl]carbamate has a molecular weight of 445.57 g/mol, XLogP of 3.83, 10 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-[3-(2-methylimidazol-1-yl)propanoylamino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl]carbamate is sourced from PubChem (CID 3447466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).