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

C20H22N4O4S — CID 9398361

IUPAC3-[4-[(Z)-N-[[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoic acid
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)/b23-11-/t12-/m0/s1
InChIKeyLQBIDXSOLFGDQI-QNEYSMKTSA-N
MW414.49 g/mol
LogP3.56
Rot. Bonds8

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

3-[4-[(Z)-N-[[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoic acid (PubChem CID 9398361) has the molecular formula C20H22N4O4S and a molecular weight of 414.49 g/mol. Its IUPAC name is 3-[4-[(Z)-N-[[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(Z)-N-[[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoic acid
PubChem CID9398361
Molecular FormulaC20H22N4O4S
Molecular Weight414.49 g/mol
Exact Mass414.14
IUPAC Name3-[4-[(Z)-N-[[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoic acid
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)/b23-11-/t12-/m0/s1
InChIKeyLQBIDXSOLFGDQI-QNEYSMKTSA-N
XLogP3.56
TPSA116.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[(Z)-N-[[(2R)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoate
CID 9398354
3-[5-methyl-4-[(Z)-C-methyl-N-[[2-oxo-2-(propan-2-ylamino)acetyl]amino]carbonimidoyl]furan-2-yl]propanoic acid
CID 9397894
(2R)-2-(1,3-benzothiazol-2-ylamino)-N-pentan-3-ylpropanamide
CID 8849998
(2S)-2-(1,3-benzothiazol-2-ylamino)-N-[(E)-(2-hydroxyphenyl)methylideneamino]propanamide
CID 135811904
(2R)-2-(1,3-benzothiazol-2-ylamino)-N-[(E)-(2-hydroxyphenyl)methylideneamino]propanamide
CID 135811905
(2S)-2-(1,3-benzothiazol-2-ylamino)-N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]propanamide
CID 135811949
(2R)-2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]propanamide
CID 9398347
N'-[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]-2-fluorobenzohydrazide
CID 41248411
3-[4-[(Z)-N-(butylcarbamothioylamino)-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoic acid
CID 9392388
methyl (2S)-2-(1,3-benzothiazol-2-ylamino)propanoate
CID 6991162
(2S)-2-(1,3-benzothiazol-2-ylamino)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide
CID 35751476
(2R)-2-(1,3-benzothiazol-2-ylamino)-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 35708598

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(Z)-N-[[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoic acid?
The IUPAC name of 3-[4-[(Z)-N-[[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoic acid (CID 9398361) is 3-[4-[(Z)-N-[[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoic acid.
What is the SMILES notation for 3-[4-[(Z)-N-[[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoic acid?
The canonical SMILES for 3-[4-[(Z)-N-[[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoic acid is C/C(=N/NC(=O)[C@H](C)Nc1nc2ccccc2s1)c1cc(CCC(=O)O)oc1C.
What is the InChIKey of 3-[4-[(Z)-N-[[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoic acid?
The InChIKey is LQBIDXSOLFGDQI-QNEYSMKTSA-N. 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)/b23-11-/t12-/m0/s1.
What are the key properties of 3-[4-[(Z)-N-[[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoic acid?
3-[4-[(Z)-N-[[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoic acid has a molecular weight of 414.49 g/mol, XLogP of 3.56, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(Z)-N-[[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]-C-methylcarbonimidoyl]-5-methylfuran-2-yl]propanoic acid is sourced from PubChem (CID 9398361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).