3-[4-[(Z)-N-[[(2R)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoate

C20H21N4O4S- — CID 9398354

IUPAC3-[4-[(Z)-N-[[(2R)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoate
SMILESC/C(=N/NC(=O)[C@@H](C)Nc1nc2ccccc2s1)c1cc(CCC(=O)[O-])oc1C
InChIInChI=1S/C20H22N4O4S/c1-11(15-10-14(28-13(15)3)8-9-18(25)26)23-24-19(27)12(2)21-20-22-16-6-4-5-7-17(16)29-20/h4-7,10,12H,8-9H2,1-3H3,(H,21,22)(H,24,27)(H,25,26)/p-1/b23-11-/t12-/m1/s1
InChIKeyLQBIDXSOLFGDQI-RMJYUUNHSA-M
MW413.48 g/mol
LogP2.22
Rot. Bonds8

About 3-[4-[(Z)-N-[[(2R)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoate

3-[4-[(Z)-N-[[(2R)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoate (PubChem CID 9398354) has the molecular formula C20H21N4O4S- and a molecular weight of 413.48 g/mol. Its IUPAC name is 3-[4-[(Z)-N-[[(2R)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoate.

Molecular Properties

Compound Name3-[4-[(Z)-N-[[(2R)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoate
PubChem CID9398354
Molecular FormulaC20H21N4O4S-
Molecular Weight413.48 g/mol
Exact Mass413.13
IUPAC Name3-[4-[(Z)-N-[[(2R)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoate
SMILESC/C(=N/NC(=O)[C@@H](C)Nc1nc2ccccc2s1)c1cc(CCC(=O)[O-])oc1C
InChIInChI=1S/C20H22N4O4S/c1-11(15-10-14(28-13(15)3)8-9-18(25)26)23-24-19(27)12(2)21-20-22-16-6-4-5-7-17(16)29-20/h4-7,10,12H,8-9H2,1-3H3,(H,21,22)(H,24,27)(H,25,26)/p-1/b23-11-/t12-/m1/s1
InChIKeyLQBIDXSOLFGDQI-RMJYUUNHSA-M
XLogP2.22
TPSA119.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[4-[(Z)-N-[[(2R)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(Z)-N-[[(2R)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoate?
The IUPAC name of 3-[4-[(Z)-N-[[(2R)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoate (CID 9398354) is 3-[4-[(Z)-N-[[(2R)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoate.
What is the SMILES notation for 3-[4-[(Z)-N-[[(2R)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoate?
The canonical SMILES for 3-[4-[(Z)-N-[[(2R)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoate is C/C(=N/NC(=O)[C@@H](C)Nc1nc2ccccc2s1)c1cc(CCC(=O)[O-])oc1C.
What is the InChIKey of 3-[4-[(Z)-N-[[(2R)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoate?
The InChIKey is LQBIDXSOLFGDQI-RMJYUUNHSA-M. The full InChI is InChI=1S/C20H22N4O4S/c1-11(15-10-14(28-13(15)3)8-9-18(25)26)23-24-19(27)12(2)21-20-22-16-6-4-5-7-17(16)29-20/h4-7,10,12H,8-9H2,1-3H3,(H,21,22)(H,24,27)(H,25,26)/p-1/b23-11-/t12-/m1/s1.
What are the key properties of 3-[4-[(Z)-N-[[(2R)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoate?
3-[4-[(Z)-N-[[(2R)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoate has a molecular weight of 413.48 g/mol, XLogP of 2.22, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(Z)-N-[[(2R)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoate is sourced from PubChem (CID 9398354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).