N-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylmethyl)-6-fluoro-2H-benzotriazole-5-carboxamide

C14H12FN5O2S — CID 136566251

IUPACN-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylmethyl)-6-fluoro-2H-benzotriazole-5-carboxamide
SMILESO=C(NCc1nc2c(s1)COCC2)c1cc2n[nH]nc2cc1F
InChIInChI=1S/C14H12FN5O2S/c15-8-4-11-10(18-20-19-11)3-7(8)14(21)16-5-13-17-9-1-2-22-6-12(9)23-13/h3-4H,1-2,5-6H2,(H,16,21)(H,18,19,20)
InChIKeyZNFQKDKDWBUMIL-UHFFFAOYSA-N
MW333.35 g/mol
LogP1.56
Rot. Bonds3

About N-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylmethyl)-6-fluoro-2H-benzotriazole-5-carboxamide

N-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylmethyl)-6-fluoro-2H-benzotriazole-5-carboxamide (PubChem CID 136566251) has the molecular formula C14H12FN5O2S and a molecular weight of 333.35 g/mol. Its IUPAC name is N-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylmethyl)-6-fluoro-2H-benzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylmethyl)-6-fluoro-2H-benzotriazole-5-carboxamide
PubChem CID136566251
Molecular FormulaC14H12FN5O2S
Molecular Weight333.35 g/mol
Exact Mass333.07
IUPAC NameN-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylmethyl)-6-fluoro-2H-benzotriazole-5-carboxamide
SMILESO=C(NCc1nc2c(s1)COCC2)c1cc2n[nH]nc2cc1F
InChIInChI=1S/C14H12FN5O2S/c15-8-4-11-10(18-20-19-11)3-7(8)14(21)16-5-13-17-9-1-2-22-6-12(9)23-13/h3-4H,1-2,5-6H2,(H,16,21)(H,18,19,20)
InChIKeyZNFQKDKDWBUMIL-UHFFFAOYSA-N
XLogP1.56
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylmethyl)-6-fluoro-2H-benzotriazole-5-carboxamide?
The IUPAC name of N-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylmethyl)-6-fluoro-2H-benzotriazole-5-carboxamide (CID 136566251) is N-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylmethyl)-6-fluoro-2H-benzotriazole-5-carboxamide.
What is the SMILES notation for N-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylmethyl)-6-fluoro-2H-benzotriazole-5-carboxamide?
The canonical SMILES for N-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylmethyl)-6-fluoro-2H-benzotriazole-5-carboxamide is O=C(NCc1nc2c(s1)COCC2)c1cc2n[nH]nc2cc1F.
What is the InChIKey of N-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylmethyl)-6-fluoro-2H-benzotriazole-5-carboxamide?
The InChIKey is ZNFQKDKDWBUMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN5O2S/c15-8-4-11-10(18-20-19-11)3-7(8)14(21)16-5-13-17-9-1-2-22-6-12(9)23-13/h3-4H,1-2,5-6H2,(H,16,21)(H,18,19,20).
What are the key properties of N-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylmethyl)-6-fluoro-2H-benzotriazole-5-carboxamide?
N-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylmethyl)-6-fluoro-2H-benzotriazole-5-carboxamide has a molecular weight of 333.35 g/mol, XLogP of 1.56, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylmethyl)-6-fluoro-2H-benzotriazole-5-carboxamide is sourced from PubChem (CID 136566251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).