1,3-benzothiazol-2-ylmethyl 2-thiophen-3-yl-1,3-thiazole-4-carboxylate

C16H10N2O2S3 — CID 40766094

IUPAC1,3-benzothiazol-2-ylmethyl 2-thiophen-3-yl-1,3-thiazole-4-carboxylate
SMILESO=C(OCc1nc2ccccc2s1)c1csc(-c2ccsc2)n1
InChIInChI=1S/C16H10N2O2S3/c19-16(12-9-22-15(18-12)10-5-6-21-8-10)20-7-14-17-11-3-1-2-4-13(11)23-14/h1-6,8-9H,7H2
InChIKeyVMBHQFZDMKZTEW-UHFFFAOYSA-N
MW358.47 g/mol
LogP4.84
Rot. Bonds4

About 1,3-benzothiazol-2-ylmethyl 2-thiophen-3-yl-1,3-thiazole-4-carboxylate

1,3-benzothiazol-2-ylmethyl 2-thiophen-3-yl-1,3-thiazole-4-carboxylate (PubChem CID 40766094) has the molecular formula C16H10N2O2S3 and a molecular weight of 358.47 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl 2-thiophen-3-yl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl 2-thiophen-3-yl-1,3-thiazole-4-carboxylate
PubChem CID40766094
Molecular FormulaC16H10N2O2S3
Molecular Weight358.47 g/mol
Exact Mass357.99
IUPAC Name1,3-benzothiazol-2-ylmethyl 2-thiophen-3-yl-1,3-thiazole-4-carboxylate
SMILESO=C(OCc1nc2ccccc2s1)c1csc(-c2ccsc2)n1
InChIInChI=1S/C16H10N2O2S3/c19-16(12-9-22-15(18-12)10-5-6-21-8-10)20-7-14-17-11-3-1-2-4-13(11)23-14/h1-6,8-9H,7H2
InChIKeyVMBHQFZDMKZTEW-UHFFFAOYSA-N
XLogP4.84
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1,3-benzothiazol-2-ylmethyl pyridine-2-carboxylate
CID 2624494
2-oxopropyl 2-thiophen-3-yl-1,3-thiazole-4-carboxylate
CID 55426094
2-chloroprop-2-enyl 2-thiophen-3-yl-1,3-thiazole-4-carboxylate
CID 55476103
1,3-benzothiazol-2-ylmethyl thiophene-2-carboxylate
CID 1243333
(3-chlorophenyl)methyl 2-thiophen-3-yl-1,3-thiazole-4-carboxylate
CID 46659444
(2,3-difluorophenyl)methyl 2-thiophen-3-yl-1,3-thiazole-4-carboxylate
CID 17469662
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 2-thiophen-3-yl-1,3-thiazole-4-carboxylate
CID 46544769
1,3-benzothiazol-2-ylmethyl 4-chloropyridine-2-carboxylate
CID 8804286
1,3-benzothiazol-2-ylmethyl 2-(5-thiophen-3-yltetrazol-2-yl)acetate
CID 8677714
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-1-(2-thiophen-3-yl-1,3-thiazol-4-yl)methanamine
CID 8803958
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-thiophen-3-yl-1,3-thiazole-4-carboxylate
CID 24522758
[2-(azocan-1-yl)-2-oxoethyl] 2-thiophen-3-yl-1,3-thiazole-4-carboxylate
CID 18122805

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl 2-thiophen-3-yl-1,3-thiazole-4-carboxylate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl 2-thiophen-3-yl-1,3-thiazole-4-carboxylate (CID 40766094) is 1,3-benzothiazol-2-ylmethyl 2-thiophen-3-yl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl 2-thiophen-3-yl-1,3-thiazole-4-carboxylate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl 2-thiophen-3-yl-1,3-thiazole-4-carboxylate is O=C(OCc1nc2ccccc2s1)c1csc(-c2ccsc2)n1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl 2-thiophen-3-yl-1,3-thiazole-4-carboxylate?
The InChIKey is VMBHQFZDMKZTEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O2S3/c19-16(12-9-22-15(18-12)10-5-6-21-8-10)20-7-14-17-11-3-1-2-4-13(11)23-14/h1-6,8-9H,7H2.
What are the key properties of 1,3-benzothiazol-2-ylmethyl 2-thiophen-3-yl-1,3-thiazole-4-carboxylate?
1,3-benzothiazol-2-ylmethyl 2-thiophen-3-yl-1,3-thiazole-4-carboxylate has a molecular weight of 358.47 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl 2-thiophen-3-yl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 40766094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).