dimethyl (Z)-2-pyrrolo[2,1-b][1,3]benzothiazol-1-ylbut-2-enedioate

C16H13NO4S — CID 44598317

IUPACdimethyl (Z)-2-pyrrolo[2,1-b][1,3]benzothiazol-1-ylbut-2-enedioate
SMILESCOC(=O)/C=C(\C(=O)OC)c1ccc2sc3ccccc3n12
InChIInChI=1S/C16H13NO4S/c1-20-15(18)9-10(16(19)21-2)11-7-8-14-17(11)12-5-3-4-6-13(12)22-14/h3-9H,1-2H3/b10-9-
InChIKeyUBMWJOSOYINZRQ-KTKRTIGZSA-N
MW315.35 g/mol
LogP2.88
Rot. Bonds3

About dimethyl (Z)-2-pyrrolo[2,1-b][1,3]benzothiazol-1-ylbut-2-enedioate

dimethyl (Z)-2-pyrrolo[2,1-b][1,3]benzothiazol-1-ylbut-2-enedioate (PubChem CID 44598317) has the molecular formula C16H13NO4S and a molecular weight of 315.35 g/mol. Its IUPAC name is dimethyl (Z)-2-pyrrolo[2,1-b][1,3]benzothiazol-1-ylbut-2-enedioate.

Molecular Properties

Compound Namedimethyl (Z)-2-pyrrolo[2,1-b][1,3]benzothiazol-1-ylbut-2-enedioate
PubChem CID44598317
Molecular FormulaC16H13NO4S
Molecular Weight315.35 g/mol
Exact Mass315.06
IUPAC Namedimethyl (Z)-2-pyrrolo[2,1-b][1,3]benzothiazol-1-ylbut-2-enedioate
SMILESCOC(=O)/C=C(\C(=O)OC)c1ccc2sc3ccccc3n12
InChIInChI=1S/C16H13NO4S/c1-20-15(18)9-10(16(19)21-2)11-7-8-14-17(11)12-5-3-4-6-13(12)22-14/h3-9H,1-2H3/b10-9-
InChIKeyUBMWJOSOYINZRQ-KTKRTIGZSA-N
XLogP2.88
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl (Z)-2-pyrrolo[2,1-b][1,3]benzothiazol-1-ylbut-2-enedioate?
The IUPAC name of dimethyl (Z)-2-pyrrolo[2,1-b][1,3]benzothiazol-1-ylbut-2-enedioate (CID 44598317) is dimethyl (Z)-2-pyrrolo[2,1-b][1,3]benzothiazol-1-ylbut-2-enedioate.
What is the SMILES notation for dimethyl (Z)-2-pyrrolo[2,1-b][1,3]benzothiazol-1-ylbut-2-enedioate?
The canonical SMILES for dimethyl (Z)-2-pyrrolo[2,1-b][1,3]benzothiazol-1-ylbut-2-enedioate is COC(=O)/C=C(\C(=O)OC)c1ccc2sc3ccccc3n12.
What is the InChIKey of dimethyl (Z)-2-pyrrolo[2,1-b][1,3]benzothiazol-1-ylbut-2-enedioate?
The InChIKey is UBMWJOSOYINZRQ-KTKRTIGZSA-N. The full InChI is InChI=1S/C16H13NO4S/c1-20-15(18)9-10(16(19)21-2)11-7-8-14-17(11)12-5-3-4-6-13(12)22-14/h3-9H,1-2H3/b10-9-.
What are the key properties of dimethyl (Z)-2-pyrrolo[2,1-b][1,3]benzothiazol-1-ylbut-2-enedioate?
dimethyl (Z)-2-pyrrolo[2,1-b][1,3]benzothiazol-1-ylbut-2-enedioate has a molecular weight of 315.35 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (Z)-2-pyrrolo[2,1-b][1,3]benzothiazol-1-ylbut-2-enedioate is sourced from PubChem (CID 44598317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).