naphthalen-2-yl 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate

C22H13NO2S2 — CID 4731585

IUPACnaphthalen-2-yl 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
SMILESO=C(Oc1ccc2ccccc2c1)c1ccc(-c2nc3ccccc3s2)s1
InChIInChI=1S/C22H13NO2S2/c24-22(25-16-10-9-14-5-1-2-6-15(14)13-16)20-12-11-19(26-20)21-23-17-7-3-4-8-18(17)27-21/h1-13H
InChIKeyBYXBQNPSDPKFPD-UHFFFAOYSA-N
MW387.49 g/mol
LogP6.40
Rot. Bonds3

About naphthalen-2-yl 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate

naphthalen-2-yl 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate (PubChem CID 4731585) has the molecular formula C22H13NO2S2 and a molecular weight of 387.49 g/mol. Its IUPAC name is naphthalen-2-yl 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate.

Molecular Properties

Compound Namenaphthalen-2-yl 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
PubChem CID4731585
Molecular FormulaC22H13NO2S2
Molecular Weight387.49 g/mol
Exact Mass387.04
IUPAC Namenaphthalen-2-yl 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
SMILESO=C(Oc1ccc2ccccc2c1)c1ccc(-c2nc3ccccc3s2)s1
InChIInChI=1S/C22H13NO2S2/c24-22(25-16-10-9-14-5-1-2-6-15(14)13-16)20-12-11-19(26-20)21-23-17-7-3-4-8-18(17)27-21/h1-13H
InChIKeyBYXBQNPSDPKFPD-UHFFFAOYSA-N
XLogP6.40
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.49
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(methylamino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
CID 2436417
[2-oxo-2-(propylamino)ethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
CID 2435002
[2-(carbamoylamino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
CID 9271436
pyridin-2-ylmethyl 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
CID 46558804
[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
CID 23882044
N,5-bis(1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 5102836
1-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-3-chloropropan-1-one
CID 2775468
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
CID 2519984
[2-(1,3-benzothiazol-2-yl)phenyl] naphthalene-2-carboxylate
CID 7936337
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
CID 31048387
[2-(4-methylanilino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
CID 2441014
[2-(4-bromoanilino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
CID 167928208

Frequently Asked Questions

What is the IUPAC name of naphthalen-2-yl 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate?
The IUPAC name of naphthalen-2-yl 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate (CID 4731585) is naphthalen-2-yl 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate.
What is the SMILES notation for naphthalen-2-yl 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate?
The canonical SMILES for naphthalen-2-yl 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate is O=C(Oc1ccc2ccccc2c1)c1ccc(-c2nc3ccccc3s2)s1.
What is the InChIKey of naphthalen-2-yl 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate?
The InChIKey is BYXBQNPSDPKFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13NO2S2/c24-22(25-16-10-9-14-5-1-2-6-15(14)13-16)20-12-11-19(26-20)21-23-17-7-3-4-8-18(17)27-21/h1-13H.
What are the key properties of naphthalen-2-yl 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate?
naphthalen-2-yl 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate has a molecular weight of 387.49 g/mol, XLogP of 6.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-2-yl 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate is sourced from PubChem (CID 4731585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).