[1-amino-1-oxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propan-2-yl]carbamic acid

C11H15N3O3S — CID 170166150

IUPAC[1-amino-1-oxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propan-2-yl]carbamic acid
SMILESNC(=O)C(CC1CCCc2scnc21)NC(=O)O
InChIInChI=1S/C11H15N3O3S/c12-10(15)7(14-11(16)17)4-6-2-1-3-8-9(6)13-5-18-8/h5-7,14H,1-4H2,(H2,12,15)(H,16,17)
InChIKeyCVDQGOSUOMSBCR-UHFFFAOYSA-N
MW269.33 g/mol
LogP1.07
Rot. Bonds4

About [1-amino-1-oxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propan-2-yl]carbamic acid

[1-amino-1-oxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propan-2-yl]carbamic acid (PubChem CID 170166150) has the molecular formula C11H15N3O3S and a molecular weight of 269.33 g/mol. Its IUPAC name is [1-amino-1-oxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-amino-1-oxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propan-2-yl]carbamic acid
PubChem CID170166150
Molecular FormulaC11H15N3O3S
Molecular Weight269.33 g/mol
Exact Mass269.08
IUPAC Name[1-amino-1-oxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propan-2-yl]carbamic acid
SMILESNC(=O)C(CC1CCCc2scnc21)NC(=O)O
InChIInChI=1S/C11H15N3O3S/c12-10(15)7(14-11(16)17)4-6-2-1-3-8-9(6)13-5-18-8/h5-7,14H,1-4H2,(H2,12,15)(H,16,17)
InChIKeyCVDQGOSUOMSBCR-UHFFFAOYSA-N
XLogP1.07
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-amino-1-oxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propan-2-yl]carbamic acid?
The IUPAC name of [1-amino-1-oxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propan-2-yl]carbamic acid (CID 170166150) is [1-amino-1-oxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propan-2-yl]carbamic acid.
What is the SMILES notation for [1-amino-1-oxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propan-2-yl]carbamic acid?
The canonical SMILES for [1-amino-1-oxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propan-2-yl]carbamic acid is NC(=O)C(CC1CCCc2scnc21)NC(=O)O.
What is the InChIKey of [1-amino-1-oxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propan-2-yl]carbamic acid?
The InChIKey is CVDQGOSUOMSBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3S/c12-10(15)7(14-11(16)17)4-6-2-1-3-8-9(6)13-5-18-8/h5-7,14H,1-4H2,(H2,12,15)(H,16,17).
What are the key properties of [1-amino-1-oxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propan-2-yl]carbamic acid?
[1-amino-1-oxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propan-2-yl]carbamic acid has a molecular weight of 269.33 g/mol, XLogP of 1.07, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-amino-1-oxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)propan-2-yl]carbamic acid is sourced from PubChem (CID 170166150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).