7-[(dimethylamino)methyl]-3-imidazo[2,1-b][1,3]thiazol-6-ylchromen-2-one;3-imidazo[2,1-b][1,3]thiazol-6-yl-7-[(propan-2-ylamino)methyl]chromen-2-one

C35H32N6O4S2 — CID 118165895

IUPAC7-[(dimethylamino)methyl]-3-imidazo[2,1-b][1,3]thiazol-6-ylchromen-2-one;3-imidazo[2,1-b][1,3]thiazol-6-yl-7-[(propan-2-ylamino)methyl]chromen-2-one
SMILESCC(C)NCc1ccc2cc(-c3cn4ccsc4n3)c(=O)oc2c1.CN(C)Cc1ccc2cc(-c3cn4ccsc4n3)c(=O)oc2c1
InChIInChI=1S/C18H17N3O2S.C17H15N3O2S/c1-11(2)19-9-12-3-4-13-8-14(17(22)23-16(13)7-12)15-10-21-5-6-24-18(21)20-15;1-19(2)9-11-3-4-12-8-13(16(21)22-15(12)7-11)14-10-20-5-6-23-17(20)18-14/h3-8,10-11,19H,9H2,1-2H3;3-8,10H,9H2,1-2H3
InChIKeyREQWSIFOOFXMON-UHFFFAOYSA-N
MW664.81 g/mol
LogP6.90
Rot. Bonds7

About 7-[(dimethylamino)methyl]-3-imidazo[2,1-b][1,3]thiazol-6-ylchromen-2-one;3-imidazo[2,1-b][1,3]thiazol-6-yl-7-[(propan-2-ylamino)methyl]chromen-2-one

7-[(dimethylamino)methyl]-3-imidazo[2,1-b][1,3]thiazol-6-ylchromen-2-one;3-imidazo[2,1-b][1,3]thiazol-6-yl-7-[(propan-2-ylamino)methyl]chromen-2-one (PubChem CID 118165895) has the molecular formula C35H32N6O4S2 and a molecular weight of 664.81 g/mol. Its IUPAC name is 7-[(dimethylamino)methyl]-3-imidazo[2,1-b][1,3]thiazol-6-ylchromen-2-one;3-imidazo[2,1-b][1,3]thiazol-6-yl-7-[(propan-2-ylamino)methyl]chromen-2-one.

Molecular Properties

Compound Name7-[(dimethylamino)methyl]-3-imidazo[2,1-b][1,3]thiazol-6-ylchromen-2-one;3-imidazo[2,1-b][1,3]thiazol-6-yl-7-[(propan-2-ylamino)methyl]chromen-2-one
PubChem CID118165895
Molecular FormulaC35H32N6O4S2
Molecular Weight664.81 g/mol
Exact Mass664.19
IUPAC Name7-[(dimethylamino)methyl]-3-imidazo[2,1-b][1,3]thiazol-6-ylchromen-2-one;3-imidazo[2,1-b][1,3]thiazol-6-yl-7-[(propan-2-ylamino)methyl]chromen-2-one
SMILESCC(C)NCc1ccc2cc(-c3cn4ccsc4n3)c(=O)oc2c1.CN(C)Cc1ccc2cc(-c3cn4ccsc4n3)c(=O)oc2c1
InChIInChI=1S/C18H17N3O2S.C17H15N3O2S/c1-11(2)19-9-12-3-4-13-8-14(17(22)23-16(13)7-12)15-10-21-5-6-24-18(21)20-15;1-19(2)9-11-3-4-12-8-13(16(21)22-15(12)7-11)14-10-20-5-6-23-17(20)18-14/h3-8,10-11,19H,9H2,1-2H3;3-8,10H,9H2,1-2H3
InChIKeyREQWSIFOOFXMON-UHFFFAOYSA-N
XLogP6.90
TPSA110.29 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500664.81
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(dimethylamino)methyl]-3-imidazo[2,1-b][1,3]thiazol-6-ylchromen-2-one;3-imidazo[2,1-b][1,3]thiazol-6-yl-7-[(propan-2-ylamino)methyl]chromen-2-one?
The IUPAC name of 7-[(dimethylamino)methyl]-3-imidazo[2,1-b][1,3]thiazol-6-ylchromen-2-one;3-imidazo[2,1-b][1,3]thiazol-6-yl-7-[(propan-2-ylamino)methyl]chromen-2-one (CID 118165895) is 7-[(dimethylamino)methyl]-3-imidazo[2,1-b][1,3]thiazol-6-ylchromen-2-one;3-imidazo[2,1-b][1,3]thiazol-6-yl-7-[(propan-2-ylamino)methyl]chromen-2-one.
What is the SMILES notation for 7-[(dimethylamino)methyl]-3-imidazo[2,1-b][1,3]thiazol-6-ylchromen-2-one;3-imidazo[2,1-b][1,3]thiazol-6-yl-7-[(propan-2-ylamino)methyl]chromen-2-one?
The canonical SMILES for 7-[(dimethylamino)methyl]-3-imidazo[2,1-b][1,3]thiazol-6-ylchromen-2-one;3-imidazo[2,1-b][1,3]thiazol-6-yl-7-[(propan-2-ylamino)methyl]chromen-2-one is CC(C)NCc1ccc2cc(-c3cn4ccsc4n3)c(=O)oc2c1.CN(C)Cc1ccc2cc(-c3cn4ccsc4n3)c(=O)oc2c1.
What is the InChIKey of 7-[(dimethylamino)methyl]-3-imidazo[2,1-b][1,3]thiazol-6-ylchromen-2-one;3-imidazo[2,1-b][1,3]thiazol-6-yl-7-[(propan-2-ylamino)methyl]chromen-2-one?
The InChIKey is REQWSIFOOFXMON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S.C17H15N3O2S/c1-11(2)19-9-12-3-4-13-8-14(17(22)23-16(13)7-12)15-10-21-5-6-24-18(21)20-15;1-19(2)9-11-3-4-12-8-13(16(21)22-15(12)7-11)14-10-20-5-6-23-17(20)18-14/h3-8,10-11,19H,9H2,1-2H3;3-8,10H,9H2,1-2H3.
What are the key properties of 7-[(dimethylamino)methyl]-3-imidazo[2,1-b][1,3]thiazol-6-ylchromen-2-one;3-imidazo[2,1-b][1,3]thiazol-6-yl-7-[(propan-2-ylamino)methyl]chromen-2-one?
7-[(dimethylamino)methyl]-3-imidazo[2,1-b][1,3]thiazol-6-ylchromen-2-one;3-imidazo[2,1-b][1,3]thiazol-6-yl-7-[(propan-2-ylamino)methyl]chromen-2-one has a molecular weight of 664.81 g/mol, XLogP of 6.90, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(dimethylamino)methyl]-3-imidazo[2,1-b][1,3]thiazol-6-ylchromen-2-one;3-imidazo[2,1-b][1,3]thiazol-6-yl-7-[(propan-2-ylamino)methyl]chromen-2-one is sourced from PubChem (CID 118165895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).