2-[(4S)-4-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]guanidine

C13H19N5O2S — CID 58695845

IUPAC2-[(4S)-4-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]guanidine
SMILESNC(N)=Nc1nc2c(s1)CCC[C@@H]2C(=O)N1CCOCC1
InChIInChI=1S/C13H19N5O2S/c14-12(15)17-13-16-10-8(2-1-3-9(10)21-13)11(19)18-4-6-20-7-5-18/h8H,1-7H2,(H4,14,15,16,17)/t8-/m0/s1
InChIKeyPGEHXVOYKVRYKK-QMMMGPOBSA-N
MW309.40 g/mol
LogP0.33
Rot. Bonds2

About 2-[(4S)-4-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]guanidine

2-[(4S)-4-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]guanidine (PubChem CID 58695845) has the molecular formula C13H19N5O2S and a molecular weight of 309.40 g/mol. Its IUPAC name is 2-[(4S)-4-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]guanidine.

Molecular Properties

Compound Name2-[(4S)-4-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]guanidine
PubChem CID58695845
Molecular FormulaC13H19N5O2S
Molecular Weight309.40 g/mol
Exact Mass309.13
IUPAC Name2-[(4S)-4-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]guanidine
SMILESNC(N)=Nc1nc2c(s1)CCC[C@@H]2C(=O)N1CCOCC1
InChIInChI=1S/C13H19N5O2S/c14-12(15)17-13-16-10-8(2-1-3-9(10)21-13)11(19)18-4-6-20-7-5-18/h8H,1-7H2,(H4,14,15,16,17)/t8-/m0/s1
InChIKeyPGEHXVOYKVRYKK-QMMMGPOBSA-N
XLogP0.33
TPSA106.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.40
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-4-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]guanidine?
The IUPAC name of 2-[(4S)-4-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]guanidine (CID 58695845) is 2-[(4S)-4-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]guanidine.
What is the SMILES notation for 2-[(4S)-4-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]guanidine?
The canonical SMILES for 2-[(4S)-4-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]guanidine is NC(N)=Nc1nc2c(s1)CCC[C@@H]2C(=O)N1CCOCC1.
What is the InChIKey of 2-[(4S)-4-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]guanidine?
The InChIKey is PGEHXVOYKVRYKK-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H19N5O2S/c14-12(15)17-13-16-10-8(2-1-3-9(10)21-13)11(19)18-4-6-20-7-5-18/h8H,1-7H2,(H4,14,15,16,17)/t8-/m0/s1.
What are the key properties of 2-[(4S)-4-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]guanidine?
2-[(4S)-4-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]guanidine has a molecular weight of 309.40 g/mol, XLogP of 0.33, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-4-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]guanidine is sourced from PubChem (CID 58695845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).