3-(1,3-benzothiazol-2-yl)-N-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydroxy-N-prop-2-enylpropanamide

C18H17ClN2O3S2 — CID 112797382

IUPAC3-(1,3-benzothiazol-2-yl)-N-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydroxy-N-prop-2-enylpropanamide
SMILESC=CCN(Cc1ccc(Cl)s1)C(=O)C(O)C(O)c1nc2ccccc2s1
InChIInChI=1S/C18H17ClN2O3S2/c1-2-9-21(10-11-7-8-14(19)25-11)18(24)16(23)15(22)17-20-12-5-3-4-6-13(12)26-17/h2-8,15-16,22-23H,1,9-10H2
InChIKeyKOJNWSUMRGNYSL-UHFFFAOYSA-N
MW408.93 g/mol
LogP3.62
Rot. Bonds7

About 3-(1,3-benzothiazol-2-yl)-N-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydroxy-N-prop-2-enylpropanamide

3-(1,3-benzothiazol-2-yl)-N-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydroxy-N-prop-2-enylpropanamide (PubChem CID 112797382) has the molecular formula C18H17ClN2O3S2 and a molecular weight of 408.93 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-N-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydroxy-N-prop-2-enylpropanamide.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-N-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydroxy-N-prop-2-enylpropanamide
PubChem CID112797382
Molecular FormulaC18H17ClN2O3S2
Molecular Weight408.93 g/mol
Exact Mass408.04
IUPAC Name3-(1,3-benzothiazol-2-yl)-N-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydroxy-N-prop-2-enylpropanamide
SMILESC=CCN(Cc1ccc(Cl)s1)C(=O)C(O)C(O)c1nc2ccccc2s1
InChIInChI=1S/C18H17ClN2O3S2/c1-2-9-21(10-11-7-8-14(19)25-11)18(24)16(23)15(22)17-20-12-5-3-4-6-13(12)26-17/h2-8,15-16,22-23H,1,9-10H2
InChIKeyKOJNWSUMRGNYSL-UHFFFAOYSA-N
XLogP3.62
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.93
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydroxy-N-prop-2-enylpropanamide?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydroxy-N-prop-2-enylpropanamide (CID 112797382) is 3-(1,3-benzothiazol-2-yl)-N-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydroxy-N-prop-2-enylpropanamide.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-N-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydroxy-N-prop-2-enylpropanamide?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-N-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydroxy-N-prop-2-enylpropanamide is C=CCN(Cc1ccc(Cl)s1)C(=O)C(O)C(O)c1nc2ccccc2s1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-N-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydroxy-N-prop-2-enylpropanamide?
The InChIKey is KOJNWSUMRGNYSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O3S2/c1-2-9-21(10-11-7-8-14(19)25-11)18(24)16(23)15(22)17-20-12-5-3-4-6-13(12)26-17/h2-8,15-16,22-23H,1,9-10H2.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-N-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydroxy-N-prop-2-enylpropanamide?
3-(1,3-benzothiazol-2-yl)-N-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydroxy-N-prop-2-enylpropanamide has a molecular weight of 408.93 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-N-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydroxy-N-prop-2-enylpropanamide is sourced from PubChem (CID 112797382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).