2-[[1-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethylamino]-2-nitroethenyl]amino]-1-phenylethanol

C19H27N5O3S2 — CID 70357019

IUPAC2-[[1-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethylamino]-2-nitroethenyl]amino]-1-phenylethanol
SMILESCN(C)Cc1nc(CSCCNC(=C[N+](=O)[O-])NCC(O)c2ccccc2)cs1
InChIInChI=1S/C19H27N5O3S2/c1-23(2)12-19-22-16(14-29-19)13-28-9-8-20-18(11-24(26)27)21-10-17(25)15-6-4-3-5-7-15/h3-7,11,14,17,20-21,25H,8-10,12-13H2,1-2H3
InChIKeyVUFMESMMPNMOQN-UHFFFAOYSA-N
MW437.59 g/mol
LogP2.43
Rot. Bonds13

About 2-[[1-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethylamino]-2-nitroethenyl]amino]-1-phenylethanol

2-[[1-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethylamino]-2-nitroethenyl]amino]-1-phenylethanol (PubChem CID 70357019) has the molecular formula C19H27N5O3S2 and a molecular weight of 437.59 g/mol. Its IUPAC name is 2-[[1-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethylamino]-2-nitroethenyl]amino]-1-phenylethanol.

Molecular Properties

Compound Name2-[[1-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethylamino]-2-nitroethenyl]amino]-1-phenylethanol
PubChem CID70357019
Molecular FormulaC19H27N5O3S2
Molecular Weight437.59 g/mol
Exact Mass437.16
IUPAC Name2-[[1-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethylamino]-2-nitroethenyl]amino]-1-phenylethanol
SMILESCN(C)Cc1nc(CSCCNC(=C[N+](=O)[O-])NCC(O)c2ccccc2)cs1
InChIInChI=1S/C19H27N5O3S2/c1-23(2)12-19-22-16(14-29-19)13-28-9-8-20-18(11-24(26)27)21-10-17(25)15-6-4-3-5-7-15/h3-7,11,14,17,20-21,25H,8-10,12-13H2,1-2H3
InChIKeyVUFMESMMPNMOQN-UHFFFAOYSA-N
XLogP2.43
TPSA103.56 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.59
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethylamino]-2-nitroethenyl]amino]-1-phenylethanol?
The IUPAC name of 2-[[1-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethylamino]-2-nitroethenyl]amino]-1-phenylethanol (CID 70357019) is 2-[[1-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethylamino]-2-nitroethenyl]amino]-1-phenylethanol.
What is the SMILES notation for 2-[[1-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethylamino]-2-nitroethenyl]amino]-1-phenylethanol?
The canonical SMILES for 2-[[1-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethylamino]-2-nitroethenyl]amino]-1-phenylethanol is CN(C)Cc1nc(CSCCNC(=C[N+](=O)[O-])NCC(O)c2ccccc2)cs1.
What is the InChIKey of 2-[[1-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethylamino]-2-nitroethenyl]amino]-1-phenylethanol?
The InChIKey is VUFMESMMPNMOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O3S2/c1-23(2)12-19-22-16(14-29-19)13-28-9-8-20-18(11-24(26)27)21-10-17(25)15-6-4-3-5-7-15/h3-7,11,14,17,20-21,25H,8-10,12-13H2,1-2H3.
What are the key properties of 2-[[1-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethylamino]-2-nitroethenyl]amino]-1-phenylethanol?
2-[[1-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethylamino]-2-nitroethenyl]amino]-1-phenylethanol has a molecular weight of 437.59 g/mol, XLogP of 2.43, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethylamino]-2-nitroethenyl]amino]-1-phenylethanol is sourced from PubChem (CID 70357019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).