methyl (2S)-2-[[(4Z)-4-(1,3-benzothiazol-6-ylmethylidene)-5-oxoimidazolidin-2-ylidene]amino]-4-methylpentanoate

C18H20N4O3S — CID 162346641

IUPACmethyl (2S)-2-[[(4Z)-4-(1,3-benzothiazol-6-ylmethylidene)-5-oxoimidazolidin-2-ylidene]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)/N=C1\NC(=O)/C(=C/c2ccc3ncsc3c2)N1
InChIInChI=1S/C18H20N4O3S/c1-10(2)6-14(17(24)25-3)21-18-20-13(16(23)22-18)7-11-4-5-12-15(8-11)26-9-19-12/h4-5,7-10,14H,6H2,1-3H3,(H2,20,21,22,23)/b13-7-/t14-/m0/s1
InChIKeyOEVQTWCGWDOIFZ-LVOZBFFPSA-N
MW372.45 g/mol
LogP2.30
Rot. Bonds5

About methyl (2S)-2-[[(4Z)-4-(1,3-benzothiazol-6-ylmethylidene)-5-oxoimidazolidin-2-ylidene]amino]-4-methylpentanoate

methyl (2S)-2-[[(4Z)-4-(1,3-benzothiazol-6-ylmethylidene)-5-oxoimidazolidin-2-ylidene]amino]-4-methylpentanoate (PubChem CID 162346641) has the molecular formula C18H20N4O3S and a molecular weight of 372.45 g/mol. Its IUPAC name is methyl (2S)-2-[[(4Z)-4-(1,3-benzothiazol-6-ylmethylidene)-5-oxoimidazolidin-2-ylidene]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(4Z)-4-(1,3-benzothiazol-6-ylmethylidene)-5-oxoimidazolidin-2-ylidene]amino]-4-methylpentanoate
PubChem CID162346641
Molecular FormulaC18H20N4O3S
Molecular Weight372.45 g/mol
Exact Mass372.13
IUPAC Namemethyl (2S)-2-[[(4Z)-4-(1,3-benzothiazol-6-ylmethylidene)-5-oxoimidazolidin-2-ylidene]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)/N=C1\NC(=O)/C(=C/c2ccc3ncsc3c2)N1
InChIInChI=1S/C18H20N4O3S/c1-10(2)6-14(17(24)25-3)21-18-20-13(16(23)22-18)7-11-4-5-12-15(8-11)26-9-19-12/h4-5,7-10,14H,6H2,1-3H3,(H2,20,21,22,23)/b13-7-/t14-/m0/s1
InChIKeyOEVQTWCGWDOIFZ-LVOZBFFPSA-N
XLogP2.30
TPSA92.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(4Z)-4-(1,3-benzothiazol-6-ylmethylidene)-5-oxoimidazolidin-2-ylidene]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[(4Z)-4-(1,3-benzothiazol-6-ylmethylidene)-5-oxoimidazolidin-2-ylidene]amino]-4-methylpentanoate (CID 162346641) is methyl (2S)-2-[[(4Z)-4-(1,3-benzothiazol-6-ylmethylidene)-5-oxoimidazolidin-2-ylidene]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[(4Z)-4-(1,3-benzothiazol-6-ylmethylidene)-5-oxoimidazolidin-2-ylidene]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[(4Z)-4-(1,3-benzothiazol-6-ylmethylidene)-5-oxoimidazolidin-2-ylidene]amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)/N=C1\NC(=O)/C(=C/c2ccc3ncsc3c2)N1.
What is the InChIKey of methyl (2S)-2-[[(4Z)-4-(1,3-benzothiazol-6-ylmethylidene)-5-oxoimidazolidin-2-ylidene]amino]-4-methylpentanoate?
The InChIKey is OEVQTWCGWDOIFZ-LVOZBFFPSA-N. The full InChI is InChI=1S/C18H20N4O3S/c1-10(2)6-14(17(24)25-3)21-18-20-13(16(23)22-18)7-11-4-5-12-15(8-11)26-9-19-12/h4-5,7-10,14H,6H2,1-3H3,(H2,20,21,22,23)/b13-7-/t14-/m0/s1.
What are the key properties of methyl (2S)-2-[[(4Z)-4-(1,3-benzothiazol-6-ylmethylidene)-5-oxoimidazolidin-2-ylidene]amino]-4-methylpentanoate?
methyl (2S)-2-[[(4Z)-4-(1,3-benzothiazol-6-ylmethylidene)-5-oxoimidazolidin-2-ylidene]amino]-4-methylpentanoate has a molecular weight of 372.45 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(4Z)-4-(1,3-benzothiazol-6-ylmethylidene)-5-oxoimidazolidin-2-ylidene]amino]-4-methylpentanoate is sourced from PubChem (CID 162346641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).