2-(1,3-benzoxazol-2-ylsulfanyl)-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide

C19H19N3O2S2 — CID 2472946

IUPAC2-(1,3-benzoxazol-2-ylsulfanyl)-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
SMILESC=CCN(C(=O)CSc1nc2ccccc2o1)c1nc2c(s1)CCCC2
InChIInChI=1S/C19H19N3O2S2/c1-2-11-22(18-20-14-8-4-6-10-16(14)26-18)17(23)12-25-19-21-13-7-3-5-9-15(13)24-19/h2-3,5,7,9H,1,4,6,8,10-12H2
InChIKeyOCRNZAHCLRDBJM-UHFFFAOYSA-N
MW385.51 g/mol
LogP4.47
Rot. Bonds6

About 2-(1,3-benzoxazol-2-ylsulfanyl)-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide

2-(1,3-benzoxazol-2-ylsulfanyl)-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide (PubChem CID 2472946) has the molecular formula C19H19N3O2S2 and a molecular weight of 385.51 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
PubChem CID2472946
Molecular FormulaC19H19N3O2S2
Molecular Weight385.51 g/mol
Exact Mass385.09
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
SMILESC=CCN(C(=O)CSc1nc2ccccc2o1)c1nc2c(s1)CCCC2
InChIInChI=1S/C19H19N3O2S2/c1-2-11-22(18-20-14-8-4-6-10-16(14)26-18)17(23)12-25-19-21-13-7-3-5-9-15(13)24-19/h2-3,5,7,9H,1,4,6,8,10-12H2
InChIKeyOCRNZAHCLRDBJM-UHFFFAOYSA-N
XLogP4.47
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 54.47
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

2-((2-(1,3-Benzothiazol-2-ylsulfonyl)ethyl)thio)-1,3-benzoxazole
CID 1319216
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 2059463
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 2945168
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 1008246
rac-((2S,3R)-2-((benzo[d]oxazol-2-ylamino)methyl)-3-methylpiperidin-1-yl)(2-methyl-5-phenylthiazol-4-yl)methanone
CID 70685888
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(1,3-thiazol-2-yl)acetamide
CID 684828
N-(1,3-benzothiazol-2-yl)-2-(1,3-benzoxazol-2-ylsulfanyl)acetamide
CID 654435
{4-[(1,3-Benzoxazol-2-ylsulfanyl)methyl]-1,3-thiazol-2-yl}acetonitrile
CID 914556
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 1035368
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide
CID 1289925
2-(1,3-benzoxazol-2-ylthio)-N-(6-bromo-1,3-benzothiazol-2-yl)acetamide
CID 2352842
2-(1,3-Benzothiazol-2-ylmethylsulfanyl)-1,3-benzoxazole
CID 2367151

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide (CID 2472946) is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide is C=CCN(C(=O)CSc1nc2ccccc2o1)c1nc2c(s1)CCCC2.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is OCRNZAHCLRDBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2S2/c1-2-11-22(18-20-14-8-4-6-10-16(14)26-18)17(23)12-25-19-21-13-7-3-5-9-15(13)24-19/h2-3,5,7,9H,1,4,6,8,10-12H2.
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
2-(1,3-benzoxazol-2-ylsulfanyl)-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 385.51 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-prop-2-enyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 2472946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).