prop-2-enyl N-[2-[[6-[(1,5-dimethylpyrazole-3-carbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl]carbamate

C19H21N5O3S2 — CID 3861452

IUPACprop-2-enyl N-[2-[[6-[(1,5-dimethylpyrazole-3-carbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl]carbamate
SMILESC=CCOC(=O)NCCSc1nc2ccc(NC(=O)c3cc(C)n(C)n3)cc2s1
InChIInChI=1S/C19H21N5O3S2/c1-4-8-27-18(26)20-7-9-28-19-22-14-6-5-13(11-16(14)29-19)21-17(25)15-10-12(2)24(3)23-15/h4-6,10-11H,1,7-9H2,2-3H3,(H,20,26)(H,21,25)
InChIKeyQIOISEKKMQQAKY-UHFFFAOYSA-N
MW431.54 g/mol
LogP3.59
Rot. Bonds8

About prop-2-enyl N-[2-[[6-[(1,5-dimethylpyrazole-3-carbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl]carbamate

prop-2-enyl N-[2-[[6-[(1,5-dimethylpyrazole-3-carbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl]carbamate (PubChem CID 3861452) has the molecular formula C19H21N5O3S2 and a molecular weight of 431.54 g/mol. Its IUPAC name is prop-2-enyl N-[2-[[6-[(1,5-dimethylpyrazole-3-carbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl]carbamate.

Molecular Properties

Compound Nameprop-2-enyl N-[2-[[6-[(1,5-dimethylpyrazole-3-carbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl]carbamate
PubChem CID3861452
Molecular FormulaC19H21N5O3S2
Molecular Weight431.54 g/mol
Exact Mass431.11
IUPAC Nameprop-2-enyl N-[2-[[6-[(1,5-dimethylpyrazole-3-carbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl]carbamate
SMILESC=CCOC(=O)NCCSc1nc2ccc(NC(=O)c3cc(C)n(C)n3)cc2s1
InChIInChI=1S/C19H21N5O3S2/c1-4-8-27-18(26)20-7-9-28-19-22-14-6-5-13(11-16(14)29-19)21-17(25)15-10-12(2)24(3)23-15/h4-6,10-11H,1,7-9H2,2-3H3,(H,20,26)(H,21,25)
InChIKeyQIOISEKKMQQAKY-UHFFFAOYSA-N
XLogP3.59
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 53.59
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-[(1,5-dimethylpyrazole-3-carbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl]carbamate?
The IUPAC name of prop-2-enyl N-[2-[[6-[(1,5-dimethylpyrazole-3-carbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl]carbamate (CID 3861452) is prop-2-enyl N-[2-[[6-[(1,5-dimethylpyrazole-3-carbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl]carbamate.
What is the SMILES notation for prop-2-enyl N-[2-[[6-[(1,5-dimethylpyrazole-3-carbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl]carbamate?
The canonical SMILES for prop-2-enyl N-[2-[[6-[(1,5-dimethylpyrazole-3-carbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl]carbamate is C=CCOC(=O)NCCSc1nc2ccc(NC(=O)c3cc(C)n(C)n3)cc2s1.
What is the InChIKey of prop-2-enyl N-[2-[[6-[(1,5-dimethylpyrazole-3-carbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl]carbamate?
The InChIKey is QIOISEKKMQQAKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3S2/c1-4-8-27-18(26)20-7-9-28-19-22-14-6-5-13(11-16(14)29-19)21-17(25)15-10-12(2)24(3)23-15/h4-6,10-11H,1,7-9H2,2-3H3,(H,20,26)(H,21,25).
What are the key properties of prop-2-enyl N-[2-[[6-[(1,5-dimethylpyrazole-3-carbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl]carbamate?
prop-2-enyl N-[2-[[6-[(1,5-dimethylpyrazole-3-carbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl]carbamate has a molecular weight of 431.54 g/mol, XLogP of 3.59, 8 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-[(1,5-dimethylpyrazole-3-carbonyl)amino]-1,3-benzothiazol-2-yl]sulfanyl]ethyl]carbamate is sourced from PubChem (CID 3861452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).