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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Related Compounds

dimethyl (E)-2-[1-methyl-5-[(E)-2-phenylethenyl]pyrrol-2-yl]but-2-enedioate
CID 13046819
dimethyl (Z)-2-(2-pyrrolidin-1-ylphenyl)but-2-enedioate
CID 12955040
dimethyl 2-(1,3-benzothiazol-2-ylsulfanyl)but-2-enedioate
CID 70492967
dimethyl (E)-2-(3-amino-4-oxothieno[3,4-c]chromen-1-yl)but-2-enedioate
CID 102383185
methyl (E)-3-(benzotriazol-1-yl)but-2-enoate
CID 121219039
dimethyl 2-[4-(trifluoromethyl)phenyl]but-2-enedioate
CID 138972899
dimethyl 2-(2-oxo-1,3-benzothiazol-3-yl)propanedioate
CID 4608224
dimethyl 2-phenylsulfanylbut-2-enedioate
CID 15490675
methyl (2E,4E)-3,4,5-triphenylpenta-2,4-dienoate
CID 101482031
dimethyl (E)-2-[2-[(1R)-2-methoxy-1-[2-(2-methoxy-2-oxoethyl)phenyl]-2-oxoethyl]phenyl]but-2-enedioate
CID 92528584
dimethyl (Z)-2-[2-[2-methoxy-1-[2-(2-methoxy-2-oxoethyl)phenyl]-2-oxoethyl]phenyl]but-2-enedioate
CID 5358831
dimethyl (Z)-2-(9-cyano-3-methyl-2-phenylazuleno[1,2-c]pyrrol-1-yl)but-2-enedioate
CID 15514253

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).