4-[3-[2-(hydroxymethyl)-1,3-thiazol-4-yl]phenyl]-8-pyrrol-1-yl-1,3-dihydro-1,5-benzodiazepin-2-one

C23H18N4O2S — CID 18548838

IUPAC4-[3-[2-(hydroxymethyl)-1,3-thiazol-4-yl]phenyl]-8-pyrrol-1-yl-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESO=C1CC(c2cccc(-c3csc(CO)n3)c2)=Nc2ccc(-n3cccc3)cc2N1
InChIInChI=1S/C23H18N4O2S/c28-13-23-26-21(14-30-23)16-5-3-4-15(10-16)19-12-22(29)25-20-11-17(6-7-18(20)24-19)27-8-1-2-9-27/h1-11,14,28H,12-13H2,(H,25,29)
InChIKeyRSOBVDMQCJHLCL-UHFFFAOYSA-N
MW414.49 g/mol
LogP4.56
Rot. Bonds4

About 4-[3-[2-(hydroxymethyl)-1,3-thiazol-4-yl]phenyl]-8-pyrrol-1-yl-1,3-dihydro-1,5-benzodiazepin-2-one

4-[3-[2-(hydroxymethyl)-1,3-thiazol-4-yl]phenyl]-8-pyrrol-1-yl-1,3-dihydro-1,5-benzodiazepin-2-one (PubChem CID 18548838) has the molecular formula C23H18N4O2S and a molecular weight of 414.49 g/mol. Its IUPAC name is 4-[3-[2-(hydroxymethyl)-1,3-thiazol-4-yl]phenyl]-8-pyrrol-1-yl-1,3-dihydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name4-[3-[2-(hydroxymethyl)-1,3-thiazol-4-yl]phenyl]-8-pyrrol-1-yl-1,3-dihydro-1,5-benzodiazepin-2-one
PubChem CID18548838
Molecular FormulaC23H18N4O2S
Molecular Weight414.49 g/mol
Exact Mass414.12
IUPAC Name4-[3-[2-(hydroxymethyl)-1,3-thiazol-4-yl]phenyl]-8-pyrrol-1-yl-1,3-dihydro-1,5-benzodiazepin-2-one
SMILESO=C1CC(c2cccc(-c3csc(CO)n3)c2)=Nc2ccc(-n3cccc3)cc2N1
InChIInChI=1S/C23H18N4O2S/c28-13-23-26-21(14-30-23)16-5-3-4-15(10-16)19-12-22(29)25-20-11-17(6-7-18(20)24-19)27-8-1-2-9-27/h1-11,14,28H,12-13H2,(H,25,29)
InChIKeyRSOBVDMQCJHLCL-UHFFFAOYSA-N
XLogP4.56
TPSA79.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(hydroxymethyl)-1,3-thiazol-4-yl]phenyl]-8-pyrrol-1-yl-1,3-dihydro-1,5-benzodiazepin-2-one?
The IUPAC name of 4-[3-[2-(hydroxymethyl)-1,3-thiazol-4-yl]phenyl]-8-pyrrol-1-yl-1,3-dihydro-1,5-benzodiazepin-2-one (CID 18548838) is 4-[3-[2-(hydroxymethyl)-1,3-thiazol-4-yl]phenyl]-8-pyrrol-1-yl-1,3-dihydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for 4-[3-[2-(hydroxymethyl)-1,3-thiazol-4-yl]phenyl]-8-pyrrol-1-yl-1,3-dihydro-1,5-benzodiazepin-2-one?
The canonical SMILES for 4-[3-[2-(hydroxymethyl)-1,3-thiazol-4-yl]phenyl]-8-pyrrol-1-yl-1,3-dihydro-1,5-benzodiazepin-2-one is O=C1CC(c2cccc(-c3csc(CO)n3)c2)=Nc2ccc(-n3cccc3)cc2N1.
What is the InChIKey of 4-[3-[2-(hydroxymethyl)-1,3-thiazol-4-yl]phenyl]-8-pyrrol-1-yl-1,3-dihydro-1,5-benzodiazepin-2-one?
The InChIKey is RSOBVDMQCJHLCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O2S/c28-13-23-26-21(14-30-23)16-5-3-4-15(10-16)19-12-22(29)25-20-11-17(6-7-18(20)24-19)27-8-1-2-9-27/h1-11,14,28H,12-13H2,(H,25,29).
What are the key properties of 4-[3-[2-(hydroxymethyl)-1,3-thiazol-4-yl]phenyl]-8-pyrrol-1-yl-1,3-dihydro-1,5-benzodiazepin-2-one?
4-[3-[2-(hydroxymethyl)-1,3-thiazol-4-yl]phenyl]-8-pyrrol-1-yl-1,3-dihydro-1,5-benzodiazepin-2-one has a molecular weight of 414.49 g/mol, XLogP of 4.56, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(hydroxymethyl)-1,3-thiazol-4-yl]phenyl]-8-pyrrol-1-yl-1,3-dihydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 18548838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).