ethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]-2-hydroxypropyl]-1,3-thiazole-4-carboxylate

C33H34FN7O4S2 — CID 155592294

IUPACethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]-2-hydroxypropyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(N(C)c2cc(C)c(Nc3nc4ccccc4s3)nn2)sc1CC(O)COc1ccc(C#CCN(C)C)cc1F
InChIInChI=1S/C33H34FN7O4S2/c1-6-44-31(43)29-27(18-22(42)19-45-25-14-13-21(17-23(25)34)10-9-15-40(3)4)47-33(36-29)41(5)28-16-20(2)30(39-38-28)37-32-35-24-11-7-8-12-26(24)46-32/h7-8,11-14,16-17,22,42H,6,15,18-19H2,1-5H3,(H,35,37,39)
InChIKeyXCIXWUSUSCWISO-UHFFFAOYSA-N
MW675.81 g/mol
LogP5.57
Rot. Bonds12

About ethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]-2-hydroxypropyl]-1,3-thiazole-4-carboxylate

ethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]-2-hydroxypropyl]-1,3-thiazole-4-carboxylate (PubChem CID 155592294) has the molecular formula C33H34FN7O4S2 and a molecular weight of 675.81 g/mol. Its IUPAC name is ethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]-2-hydroxypropyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]-2-hydroxypropyl]-1,3-thiazole-4-carboxylate
PubChem CID155592294
Molecular FormulaC33H34FN7O4S2
Molecular Weight675.81 g/mol
Exact Mass675.21
IUPAC Nameethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]-2-hydroxypropyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(N(C)c2cc(C)c(Nc3nc4ccccc4s3)nn2)sc1CC(O)COc1ccc(C#CCN(C)C)cc1F
InChIInChI=1S/C33H34FN7O4S2/c1-6-44-31(43)29-27(18-22(42)19-45-25-14-13-21(17-23(25)34)10-9-15-40(3)4)47-33(36-29)41(5)28-16-20(2)30(39-38-28)37-32-35-24-11-7-8-12-26(24)46-32/h7-8,11-14,16-17,22,42H,6,15,18-19H2,1-5H3,(H,35,37,39)
InChIKeyXCIXWUSUSCWISO-UHFFFAOYSA-N
XLogP5.57
TPSA125.83 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500675.81
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze ethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]-2-hydroxypropyl]-1,3-thiazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]-2-hydroxypropyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]-2-hydroxypropyl]-1,3-thiazole-4-carboxylate (CID 155592294) is ethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]-2-hydroxypropyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]-2-hydroxypropyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]-2-hydroxypropyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(N(C)c2cc(C)c(Nc3nc4ccccc4s3)nn2)sc1CC(O)COc1ccc(C#CCN(C)C)cc1F.
What is the InChIKey of ethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]-2-hydroxypropyl]-1,3-thiazole-4-carboxylate?
The InChIKey is XCIXWUSUSCWISO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34FN7O4S2/c1-6-44-31(43)29-27(18-22(42)19-45-25-14-13-21(17-23(25)34)10-9-15-40(3)4)47-33(36-29)41(5)28-16-20(2)30(39-38-28)37-32-35-24-11-7-8-12-26(24)46-32/h7-8,11-14,16-17,22,42H,6,15,18-19H2,1-5H3,(H,35,37,39).
What are the key properties of ethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]-2-hydroxypropyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]-2-hydroxypropyl]-1,3-thiazole-4-carboxylate has a molecular weight of 675.81 g/mol, XLogP of 5.57, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]-2-hydroxypropyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 155592294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).