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

C18H18N4O3S2 — CID 3275685

IUPACprop-2-enyl N-[2-[[6-[(1-cyanocyclopropanecarbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl]carbamate
SMILESC=CCOC(=O)NCCSc1nc2ccc(NC(=O)C3(C#N)CC3)cc2s1
InChIInChI=1S/C18H18N4O3S2/c1-2-8-25-16(24)20-7-9-26-17-22-13-4-3-12(10-14(13)27-17)21-15(23)18(11-19)5-6-18/h2-4,10H,1,5-9H2,(H,20,24)(H,21,23)
InChIKeyVCFRLEKMUFAPQV-UHFFFAOYSA-N
MW402.50 g/mol
LogP3.54
Rot. Bonds8

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

prop-2-enyl N-[2-[[6-[(1-cyanocyclopropanecarbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl]carbamate (PubChem CID 3275685) has the molecular formula C18H18N4O3S2 and a molecular weight of 402.50 g/mol. Its IUPAC name is prop-2-enyl N-[2-[[6-[(1-cyanocyclopropanecarbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl]carbamate.

Molecular Properties

Compound Nameprop-2-enyl N-[2-[[6-[(1-cyanocyclopropanecarbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl]carbamate
PubChem CID3275685
Molecular FormulaC18H18N4O3S2
Molecular Weight402.50 g/mol
Exact Mass402.08
IUPAC Nameprop-2-enyl N-[2-[[6-[(1-cyanocyclopropanecarbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl]carbamate
SMILESC=CCOC(=O)NCCSc1nc2ccc(NC(=O)C3(C#N)CC3)cc2s1
InChIInChI=1S/C18H18N4O3S2/c1-2-8-25-16(24)20-7-9-26-17-22-13-4-3-12(10-14(13)27-17)21-15(23)18(11-19)5-6-18/h2-4,10H,1,5-9H2,(H,20,24)(H,21,23)
InChIKeyVCFRLEKMUFAPQV-UHFFFAOYSA-N
XLogP3.54
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(1-cyanocyclopropanecarbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl]carbamate?
The IUPAC name of prop-2-enyl N-[2-[[6-[(1-cyanocyclopropanecarbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl]carbamate (CID 3275685) is prop-2-enyl N-[2-[[6-[(1-cyanocyclopropanecarbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl]carbamate.
What is the SMILES notation for prop-2-enyl N-[2-[[6-[(1-cyanocyclopropanecarbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl]carbamate?
The canonical SMILES for prop-2-enyl N-[2-[[6-[(1-cyanocyclopropanecarbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl]carbamate is C=CCOC(=O)NCCSc1nc2ccc(NC(=O)C3(C#N)CC3)cc2s1.
What is the InChIKey of prop-2-enyl N-[2-[[6-[(1-cyanocyclopropanecarbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl]carbamate?
The InChIKey is VCFRLEKMUFAPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3S2/c1-2-8-25-16(24)20-7-9-26-17-22-13-4-3-12(10-14(13)27-17)21-15(23)18(11-19)5-6-18/h2-4,10H,1,5-9H2,(H,20,24)(H,21,23).
What are the key properties of prop-2-enyl N-[2-[[6-[(1-cyanocyclopropanecarbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl]carbamate?
prop-2-enyl N-[2-[[6-[(1-cyanocyclopropanecarbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl]carbamate has a molecular weight of 402.50 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-[2-[[6-[(1-cyanocyclopropanecarbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl]carbamate is sourced from PubChem (CID 3275685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).