[7-amino-1-[[1-(1,3-benzothiazol-2-ylmethyl)-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid

C21H21N5O5S — CID 146348358

IUPAC[7-amino-1-[[1-(1,3-benzothiazol-2-ylmethyl)-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid
SMILESNC(=O)C=CCCC(NC(=O)O)C(=O)Nc1cccn(Cc2nc3ccccc3s2)c1=O
InChIInChI=1S/C21H21N5O5S/c22-17(27)10-4-2-7-14(25-21(30)31)19(28)24-15-8-5-11-26(20(15)29)12-18-23-13-6-1-3-9-16(13)32-18/h1,3-6,8-11,14,25H,2,7,12H2,(H2,22,27)(H,24,28)(H,30,31)
InChIKeyLQHOFLIHSHXSFD-UHFFFAOYSA-N
MW455.50 g/mol
LogP1.90
Rot. Bonds9

About [7-amino-1-[[1-(1,3-benzothiazol-2-ylmethyl)-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid

[7-amino-1-[[1-(1,3-benzothiazol-2-ylmethyl)-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid (PubChem CID 146348358) has the molecular formula C21H21N5O5S and a molecular weight of 455.50 g/mol. Its IUPAC name is [7-amino-1-[[1-(1,3-benzothiazol-2-ylmethyl)-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid.

Molecular Properties

Compound Name[7-amino-1-[[1-(1,3-benzothiazol-2-ylmethyl)-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid
PubChem CID146348358
Molecular FormulaC21H21N5O5S
Molecular Weight455.50 g/mol
Exact Mass455.13
IUPAC Name[7-amino-1-[[1-(1,3-benzothiazol-2-ylmethyl)-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid
SMILESNC(=O)C=CCCC(NC(=O)O)C(=O)Nc1cccn(Cc2nc3ccccc3s2)c1=O
InChIInChI=1S/C21H21N5O5S/c22-17(27)10-4-2-7-14(25-21(30)31)19(28)24-15-8-5-11-26(20(15)29)12-18-23-13-6-1-3-9-16(13)32-18/h1,3-6,8-11,14,25H,2,7,12H2,(H2,22,27)(H,24,28)(H,30,31)
InChIKeyLQHOFLIHSHXSFD-UHFFFAOYSA-N
XLogP1.90
TPSA156.41 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.50
LogP ≤ 51.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [7-amino-1-[[1-(1,3-benzothiazol-2-ylmethyl)-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid?
The IUPAC name of [7-amino-1-[[1-(1,3-benzothiazol-2-ylmethyl)-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid (CID 146348358) is [7-amino-1-[[1-(1,3-benzothiazol-2-ylmethyl)-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid.
What is the SMILES notation for [7-amino-1-[[1-(1,3-benzothiazol-2-ylmethyl)-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid?
The canonical SMILES for [7-amino-1-[[1-(1,3-benzothiazol-2-ylmethyl)-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid is NC(=O)C=CCCC(NC(=O)O)C(=O)Nc1cccn(Cc2nc3ccccc3s2)c1=O.
What is the InChIKey of [7-amino-1-[[1-(1,3-benzothiazol-2-ylmethyl)-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid?
The InChIKey is LQHOFLIHSHXSFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O5S/c22-17(27)10-4-2-7-14(25-21(30)31)19(28)24-15-8-5-11-26(20(15)29)12-18-23-13-6-1-3-9-16(13)32-18/h1,3-6,8-11,14,25H,2,7,12H2,(H2,22,27)(H,24,28)(H,30,31).
What are the key properties of [7-amino-1-[[1-(1,3-benzothiazol-2-ylmethyl)-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid?
[7-amino-1-[[1-(1,3-benzothiazol-2-ylmethyl)-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid has a molecular weight of 455.50 g/mol, XLogP of 1.90, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-amino-1-[[1-(1,3-benzothiazol-2-ylmethyl)-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamic acid is sourced from PubChem (CID 146348358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).