9-fluoro-6-hydroxy-N-(1,3-thiazol-5-ylmethyl)-1,2,5,6-tetrahydrobenzo[b][1,4]benzothiazepine-3-carboxamide

C18H16FN3O2S2 — CID 144921913

IUPAC9-fluoro-6-hydroxy-N-(1,3-thiazol-5-ylmethyl)-1,2,5,6-tetrahydrobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NCc1cncs1)C1=CC2=C(CC1)Sc1cc(F)ccc1C(O)N2
InChIInChI=1S/C18H16FN3O2S2/c19-11-2-3-13-16(6-11)26-15-4-1-10(5-14(15)22-18(13)24)17(23)21-8-12-7-20-9-25-12/h2-3,5-7,9,18,22,24H,1,4,8H2,(H,21,23)
InChIKeyVCLCSIYXEFRJBQ-UHFFFAOYSA-N
MW389.48 g/mol
LogP3.22
Rot. Bonds3

About 9-fluoro-6-hydroxy-N-(1,3-thiazol-5-ylmethyl)-1,2,5,6-tetrahydrobenzo[b][1,4]benzothiazepine-3-carboxamide

9-fluoro-6-hydroxy-N-(1,3-thiazol-5-ylmethyl)-1,2,5,6-tetrahydrobenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 144921913) has the molecular formula C18H16FN3O2S2 and a molecular weight of 389.48 g/mol. Its IUPAC name is 9-fluoro-6-hydroxy-N-(1,3-thiazol-5-ylmethyl)-1,2,5,6-tetrahydrobenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name9-fluoro-6-hydroxy-N-(1,3-thiazol-5-ylmethyl)-1,2,5,6-tetrahydrobenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID144921913
Molecular FormulaC18H16FN3O2S2
Molecular Weight389.48 g/mol
Exact Mass389.07
IUPAC Name9-fluoro-6-hydroxy-N-(1,3-thiazol-5-ylmethyl)-1,2,5,6-tetrahydrobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NCc1cncs1)C1=CC2=C(CC1)Sc1cc(F)ccc1C(O)N2
InChIInChI=1S/C18H16FN3O2S2/c19-11-2-3-13-16(6-11)26-15-4-1-10(5-14(15)22-18(13)24)17(23)21-8-12-7-20-9-25-12/h2-3,5-7,9,18,22,24H,1,4,8H2,(H,21,23)
InChIKeyVCLCSIYXEFRJBQ-UHFFFAOYSA-N
XLogP3.22
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-fluoro-6-hydroxy-N-(1,3-thiazol-5-ylmethyl)-1,2,5,6-tetrahydrobenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 9-fluoro-6-hydroxy-N-(1,3-thiazol-5-ylmethyl)-1,2,5,6-tetrahydrobenzo[b][1,4]benzothiazepine-3-carboxamide (CID 144921913) is 9-fluoro-6-hydroxy-N-(1,3-thiazol-5-ylmethyl)-1,2,5,6-tetrahydrobenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 9-fluoro-6-hydroxy-N-(1,3-thiazol-5-ylmethyl)-1,2,5,6-tetrahydrobenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 9-fluoro-6-hydroxy-N-(1,3-thiazol-5-ylmethyl)-1,2,5,6-tetrahydrobenzo[b][1,4]benzothiazepine-3-carboxamide is O=C(NCc1cncs1)C1=CC2=C(CC1)Sc1cc(F)ccc1C(O)N2.
What is the InChIKey of 9-fluoro-6-hydroxy-N-(1,3-thiazol-5-ylmethyl)-1,2,5,6-tetrahydrobenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is VCLCSIYXEFRJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O2S2/c19-11-2-3-13-16(6-11)26-15-4-1-10(5-14(15)22-18(13)24)17(23)21-8-12-7-20-9-25-12/h2-3,5-7,9,18,22,24H,1,4,8H2,(H,21,23).
What are the key properties of 9-fluoro-6-hydroxy-N-(1,3-thiazol-5-ylmethyl)-1,2,5,6-tetrahydrobenzo[b][1,4]benzothiazepine-3-carboxamide?
9-fluoro-6-hydroxy-N-(1,3-thiazol-5-ylmethyl)-1,2,5,6-tetrahydrobenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 389.48 g/mol, XLogP of 3.22, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-6-hydroxy-N-(1,3-thiazol-5-ylmethyl)-1,2,5,6-tetrahydrobenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 144921913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).