2-[5-[(Z)-3-amino-2-(N-amino-2,6-dichloroanilino)-3-cyclopropylprop-2-enoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-hydroxy-1,3-benzothiazole-6-carboxylic acid;oxolane;sulfane

C30H37Cl2N5O5S2 — CID 142545451

IUPAC2-[5-[(Z)-3-amino-2-(N-amino-2,6-dichloroanilino)-3-cyclopropylprop-2-enoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-hydroxy-1,3-benzothiazole-6-carboxylic acid;oxolane;sulfane
SMILESC1CCOC1.N/C(=C(/COC1CC2CC1CN2c1nc2c(O)cc(C(=O)O)cc2s1)N(N)c1c(Cl)cccc1Cl)C1CC1.S
InChIInChI=1S/C26H27Cl2N5O4S.C4H8O.H2S/c27-16-2-1-3-17(28)24(16)33(30)18(22(29)12-4-5-12)11-37-20-9-15-6-14(20)10-32(15)26-31-23-19(34)7-13(25(35)36)8-21(23)38-26;1-2-4-5-3-1;/h1-3,7-8,12,14-15,20,34H,4-6,9-11,29-30H2,(H,35,36);1-4H2;1H2/b22-18-;;
InChIKeyYJTMIBFERJFLPU-VCOKVDDTSA-N
MW682.70 g/mol
LogP5.86
Rot. Bonds8

About 2-[5-[(Z)-3-amino-2-(N-amino-2,6-dichloroanilino)-3-cyclopropylprop-2-enoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-hydroxy-1,3-benzothiazole-6-carboxylic acid;oxolane;sulfane

2-[5-[(Z)-3-amino-2-(N-amino-2,6-dichloroanilino)-3-cyclopropylprop-2-enoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-hydroxy-1,3-benzothiazole-6-carboxylic acid;oxolane;sulfane (PubChem CID 142545451) has the molecular formula C30H37Cl2N5O5S2 and a molecular weight of 682.70 g/mol. Its IUPAC name is 2-[5-[(Z)-3-amino-2-(N-amino-2,6-dichloroanilino)-3-cyclopropylprop-2-enoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-hydroxy-1,3-benzothiazole-6-carboxylic acid;oxolane;sulfane.

Molecular Properties

Compound Name2-[5-[(Z)-3-amino-2-(N-amino-2,6-dichloroanilino)-3-cyclopropylprop-2-enoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-hydroxy-1,3-benzothiazole-6-carboxylic acid;oxolane;sulfane
PubChem CID142545451
Molecular FormulaC30H37Cl2N5O5S2
Molecular Weight682.70 g/mol
Exact Mass681.16
IUPAC Name2-[5-[(Z)-3-amino-2-(N-amino-2,6-dichloroanilino)-3-cyclopropylprop-2-enoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-hydroxy-1,3-benzothiazole-6-carboxylic acid;oxolane;sulfane
SMILESC1CCOC1.N/C(=C(/COC1CC2CC1CN2c1nc2c(O)cc(C(=O)O)cc2s1)N(N)c1c(Cl)cccc1Cl)C1CC1.S
InChIInChI=1S/C26H27Cl2N5O4S.C4H8O.H2S/c27-16-2-1-3-17(28)24(16)33(30)18(22(29)12-4-5-12)11-37-20-9-15-6-14(20)10-32(15)26-31-23-19(34)7-13(25(35)36)8-21(23)38-26;1-2-4-5-3-1;/h1-3,7-8,12,14-15,20,34H,4-6,9-11,29-30H2,(H,35,36);1-4H2;1H2/b22-18-;;
InChIKeyYJTMIBFERJFLPU-VCOKVDDTSA-N
XLogP5.86
TPSA147.40 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.70
LogP ≤ 55.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[5-[(Z)-3-amino-2-(N-amino-2,6-dichloroanilino)-3-cyclopropylprop-2-enoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-hydroxy-1,3-benzothiazole-6-carboxylic acid;oxolane;sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(Z)-3-amino-2-(N-amino-2,6-dichloroanilino)-3-cyclopropylprop-2-enoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-hydroxy-1,3-benzothiazole-6-carboxylic acid;oxolane;sulfane?
The IUPAC name of 2-[5-[(Z)-3-amino-2-(N-amino-2,6-dichloroanilino)-3-cyclopropylprop-2-enoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-hydroxy-1,3-benzothiazole-6-carboxylic acid;oxolane;sulfane (CID 142545451) is 2-[5-[(Z)-3-amino-2-(N-amino-2,6-dichloroanilino)-3-cyclopropylprop-2-enoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-hydroxy-1,3-benzothiazole-6-carboxylic acid;oxolane;sulfane.
What is the SMILES notation for 2-[5-[(Z)-3-amino-2-(N-amino-2,6-dichloroanilino)-3-cyclopropylprop-2-enoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-hydroxy-1,3-benzothiazole-6-carboxylic acid;oxolane;sulfane?
The canonical SMILES for 2-[5-[(Z)-3-amino-2-(N-amino-2,6-dichloroanilino)-3-cyclopropylprop-2-enoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-hydroxy-1,3-benzothiazole-6-carboxylic acid;oxolane;sulfane is C1CCOC1.N/C(=C(/COC1CC2CC1CN2c1nc2c(O)cc(C(=O)O)cc2s1)N(N)c1c(Cl)cccc1Cl)C1CC1.S.
What is the InChIKey of 2-[5-[(Z)-3-amino-2-(N-amino-2,6-dichloroanilino)-3-cyclopropylprop-2-enoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-hydroxy-1,3-benzothiazole-6-carboxylic acid;oxolane;sulfane?
The InChIKey is YJTMIBFERJFLPU-VCOKVDDTSA-N. The full InChI is InChI=1S/C26H27Cl2N5O4S.C4H8O.H2S/c27-16-2-1-3-17(28)24(16)33(30)18(22(29)12-4-5-12)11-37-20-9-15-6-14(20)10-32(15)26-31-23-19(34)7-13(25(35)36)8-21(23)38-26;1-2-4-5-3-1;/h1-3,7-8,12,14-15,20,34H,4-6,9-11,29-30H2,(H,35,36);1-4H2;1H2/b22-18-;;.
What are the key properties of 2-[5-[(Z)-3-amino-2-(N-amino-2,6-dichloroanilino)-3-cyclopropylprop-2-enoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-hydroxy-1,3-benzothiazole-6-carboxylic acid;oxolane;sulfane?
2-[5-[(Z)-3-amino-2-(N-amino-2,6-dichloroanilino)-3-cyclopropylprop-2-enoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-hydroxy-1,3-benzothiazole-6-carboxylic acid;oxolane;sulfane has a molecular weight of 682.70 g/mol, XLogP of 5.86, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(Z)-3-amino-2-(N-amino-2,6-dichloroanilino)-3-cyclopropylprop-2-enoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-4-hydroxy-1,3-benzothiazole-6-carboxylic acid;oxolane;sulfane is sourced from PubChem (CID 142545451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).