benzyl 2-(hydroxymethyl)-6-(phenylmethoxycarbonylamino)-2,3-dihydro-1,4-benzothiazine-4-carboxylate

C25H24N2O5S — CID 59917021

IUPACbenzyl 2-(hydroxymethyl)-6-(phenylmethoxycarbonylamino)-2,3-dihydro-1,4-benzothiazine-4-carboxylate
SMILESO=C(Nc1ccc2c(c1)N(C(=O)OCc1ccccc1)CC(CO)S2)OCc1ccccc1
InChIInChI=1S/C25H24N2O5S/c28-15-21-14-27(25(30)32-17-19-9-5-2-6-10-19)22-13-20(11-12-23(22)33-21)26-24(29)31-16-18-7-3-1-4-8-18/h1-13,21,28H,14-17H2,(H,26,29)
InChIKeyBRCZGNLXWBIZGN-UHFFFAOYSA-N
MW464.54 g/mol
LogP5.05
Rot. Bonds6

About benzyl 2-(hydroxymethyl)-6-(phenylmethoxycarbonylamino)-2,3-dihydro-1,4-benzothiazine-4-carboxylate

benzyl 2-(hydroxymethyl)-6-(phenylmethoxycarbonylamino)-2,3-dihydro-1,4-benzothiazine-4-carboxylate (PubChem CID 59917021) has the molecular formula C25H24N2O5S and a molecular weight of 464.54 g/mol. Its IUPAC name is benzyl 2-(hydroxymethyl)-6-(phenylmethoxycarbonylamino)-2,3-dihydro-1,4-benzothiazine-4-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(hydroxymethyl)-6-(phenylmethoxycarbonylamino)-2,3-dihydro-1,4-benzothiazine-4-carboxylate
PubChem CID59917021
Molecular FormulaC25H24N2O5S
Molecular Weight464.54 g/mol
Exact Mass464.14
IUPAC Namebenzyl 2-(hydroxymethyl)-6-(phenylmethoxycarbonylamino)-2,3-dihydro-1,4-benzothiazine-4-carboxylate
SMILESO=C(Nc1ccc2c(c1)N(C(=O)OCc1ccccc1)CC(CO)S2)OCc1ccccc1
InChIInChI=1S/C25H24N2O5S/c28-15-21-14-27(25(30)32-17-19-9-5-2-6-10-19)22-13-20(11-12-23(22)33-21)26-24(29)31-16-18-7-3-1-4-8-18/h1-13,21,28H,14-17H2,(H,26,29)
InChIKeyBRCZGNLXWBIZGN-UHFFFAOYSA-N
XLogP5.05
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.54
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 3-(hydroxymethyl)-6-(phenylmethoxycarbonylamino)-2,3-dihydroindole-1-carboxylate
CID 10620874
benzyl N-(3-ethyl-2,3-dihydro-1,4-benzoxathiin-7-yl)carbamate
CID 59917026
benzyl N-[4-(3-azabicyclo[3.1.0]hexan-3-yl)-3-fluorophenyl]carbamate
CID 11232635
benzyl N-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)carbamate
CID 110778827
benzyl N-(3-formyl-4-methylphenyl)carbamate
CID 123875597
benzyl N-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)carbamate
CID 110639583
benzyl N-[4-(dimethoxymethyl)-3-fluorophenyl]carbamate
CID 22245060
benzyl N-[3-fluoro-4-(1,5-thiazocan-5-yl)phenyl]carbamate
CID 126483784
benzyl N-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]carbamate
CID 67225663
2-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]acetic acid
CID 125458336
benzyl N-indolizin-2-ylcarbamate
CID 141330018
benzyl N-[3-fluoro-4-(7H-1,4-thiazepin-4-yl)phenyl]carbamate
CID 159351447

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(hydroxymethyl)-6-(phenylmethoxycarbonylamino)-2,3-dihydro-1,4-benzothiazine-4-carboxylate?
The IUPAC name of benzyl 2-(hydroxymethyl)-6-(phenylmethoxycarbonylamino)-2,3-dihydro-1,4-benzothiazine-4-carboxylate (CID 59917021) is benzyl 2-(hydroxymethyl)-6-(phenylmethoxycarbonylamino)-2,3-dihydro-1,4-benzothiazine-4-carboxylate.
What is the SMILES notation for benzyl 2-(hydroxymethyl)-6-(phenylmethoxycarbonylamino)-2,3-dihydro-1,4-benzothiazine-4-carboxylate?
The canonical SMILES for benzyl 2-(hydroxymethyl)-6-(phenylmethoxycarbonylamino)-2,3-dihydro-1,4-benzothiazine-4-carboxylate is O=C(Nc1ccc2c(c1)N(C(=O)OCc1ccccc1)CC(CO)S2)OCc1ccccc1.
What is the InChIKey of benzyl 2-(hydroxymethyl)-6-(phenylmethoxycarbonylamino)-2,3-dihydro-1,4-benzothiazine-4-carboxylate?
The InChIKey is BRCZGNLXWBIZGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O5S/c28-15-21-14-27(25(30)32-17-19-9-5-2-6-10-19)22-13-20(11-12-23(22)33-21)26-24(29)31-16-18-7-3-1-4-8-18/h1-13,21,28H,14-17H2,(H,26,29).
What are the key properties of benzyl 2-(hydroxymethyl)-6-(phenylmethoxycarbonylamino)-2,3-dihydro-1,4-benzothiazine-4-carboxylate?
benzyl 2-(hydroxymethyl)-6-(phenylmethoxycarbonylamino)-2,3-dihydro-1,4-benzothiazine-4-carboxylate has a molecular weight of 464.54 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(hydroxymethyl)-6-(phenylmethoxycarbonylamino)-2,3-dihydro-1,4-benzothiazine-4-carboxylate is sourced from PubChem (CID 59917021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).